Consensus flow list

Identity

Type
Neutral molecule
CAS
14338-82-0
EC
238-289-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Dibutyl 2,2'-(methylenedisulfanediyl)diacetate

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QCWRDNFBMVSDEY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)9-18-11-19-10-13(15)17-8-6-4-2/h3-11H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-[[(2-butoxy-2-keto-ethyl)thio]methylthio]acetic acid butyl ester, 2-[[(2-butoxy-2-oxoethyl)thio]methylthio]acetic acid butyl ester, butyl 2-[(2-butoxy-2-oxidanylidene-ethyl)sulfanylmethylsulfanyl]ethanoate, butyl 2-[(2-butoxy-2-oxo-ethyl)sulfanylmethylsulfanyl]acetate, butyl 2-[(2-butoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate
Molecular formula chemrof:molecular_formula C13H24O4S2
Molecular mass chemrof:molecular_mass 308.465
Monoisotopic mass chemrof:monoisotopic_mass 308.111601
SMILES string chemrof:smiles_string CCCCOC(=O)CSCSCC(=O)OCCCC

Known URLs

6

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=14338-82-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.034.793 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2065755 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.152G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/84361 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81992373 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bbfecda4-c207-4bf9-986a-6482132c445e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
59841791-4548-4de5-bb70-ab74a65bec55 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b71b411b-abe5-47a7-bfc6-036b3cbbde72 Environmental → Air → Indoor EF 3.1 kg 2
3ead6d08-bab6-4ff5-8065-ae03742c2db5 Environmental → Air → Long-term EF 3.1 kg 0
e72d791c-cd00-4a2c-95c1-462dba2b2914 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d4708a37-9f70-4fd7-b3d7-2b73a2f1e2e6 Environmental → Air → Unknown EF 3.1 kg 2
58872cae-f4e3-4793-8a9f-3c7017d38fb4 Environmental → Ground → Agricultural EF 3.1 kg 2
a729724d-d807-45dc-9ede-79b5d0f8fabe Environmental → Ground → Non-agricultural EF 3.1 kg 2
0acbc99c-d825-4553-8cf1-7651cc2cd1fd Environmental → Ground → Unknown EF 3.1 kg 2
65111c44-73e4-4a26-8be9-0b4dfdff354a Environmental → Water → Long-term EF 3.1 kg 0
d3c034aa-9c0a-4bea-9c86-61590db5d3cc Environmental → Water → Ocean EF 3.1 kg 2
6f954bcd-eddf-4cc4-9aad-96eb11ed9339 Environmental → Water → Surface water EF 3.1 kg 2
81957d9d-dda8-4603-986e-a60f7df7850d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-65cf637cf07de4d5",
  "prefLabel": [
    {
      "@value": "Dibutyl 2,2'-(methylenedisulfanediyl)diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1′-Dibutyl 2,2′-[methylenebis(thio)]bis[acetate]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, (methylenedithio)di-, dibutyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2,2′-[methylenebis(thio)]bis-, 1,1′-dibutyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2,2′-[methylenebis(thio)]bis-, dibutyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dibutyl methylenebisthioglycolate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methylenebis(butyl mercaptoacetate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methylenebis(butyl thioglycolate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methylenebis(thioglycolic acid butyl ester)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methylenebis[thioglycolic acid] dibutyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Plastikator 88",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Struktol KW 600",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vulkanol 88",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:14338-82-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H24O4S2"
      ],
      "attested_by": {
        "C13H24O4S2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:84361"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QCWRDNFBMVSDEY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QCWRDNFBMVSDEY-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:84361"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCOC(=O)CSCSCC(=O)OCCCC"
      ],
      "attested_by": {
        "CCCCOC(=O)CSCSCC(=O)OCCCC": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:84361"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)9-18-11-19-10-13(15)17-8-6-4-2/h3-11H2,1-2H3"
      ],
      "attested_by": {
        "InChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)9-18-11-19-10-13(15)17-8-6-4-2/h3-11H2,1-2H3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:84361"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2-[[(2-butoxy-2-keto-ethyl)thio]methylthio]acetic acid butyl ester",
        "2-[[(2-butoxy-2-oxoethyl)thio]methylthio]acetic acid butyl ester",
        "butyl 2-[(2-butoxy-2-oxidanylidene-ethyl)sulfanylmethylsulfanyl]ethanoate",
        "butyl 2-[(2-butoxy-2-oxo-ethyl)sulfanylmethylsulfanyl]acetate",
        "butyl 2-[(2-butoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate"
      ],
      "attested_by": {
        "2-[[(2-butoxy-2-keto-ethyl)thio]methylthio]acetic acid butyl ester": [
          "enrich_references.pubchem_semantic"
        ],
        "2-[[(2-butoxy-2-oxoethyl)thio]methylthio]acetic acid butyl ester": [
          "enrich_references.pubchem_semantic"
        ],
        "butyl 2-[(2-butoxy-2-oxidanylidene-ethyl)sulfanylmethylsulfanyl]ethanoate": [
          "enrich_references.pubchem_semantic"
        ],
        "butyl 2-[(2-butoxy-2-oxo-ethyl)sulfanylmethylsulfanyl]acetate": [
          "enrich_references.pubchem_semantic"
        ],
        "butyl 2-[(2-butoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:84361"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        308.465
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        }
      ],
      "attested_by": {
        "308.465": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        308.111601
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CSCSCC(=O)OCCCC"
          ]
        }
      ],
      "attested_by": {
        "308.111601": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.152G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:84361;CAS:14338-82-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[14338-82-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.034.793",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:84361;CAS:14338-82-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[14338-82-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:84361;CAS:14338-82-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[14338-82-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2065755",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:84361;CAS:14338-82-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[14338-82-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/84361",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:84361;CAS:14338-82-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[14338-82-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81992373",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:84361;CAS:14338-82-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[14338-82-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0acbc99c-d825-4553-8cf1-7651cc2cd1fd",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "14338-82-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=14338-82-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "238-289-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=238-289-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.