Consensus flow list

Identity

Type
Neutral molecule
CAS
1117-31-3
EC
214-244-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Butane-1,3-diyl Diacetate

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MPAGVACEWQNVQO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name Butane-1,3-diyl Diacetate
Molecular formula chemrof:molecular_formula C8H14O4
Molecular mass chemrof:molecular_mass 174.196
Monoisotopic mass chemrof:monoisotopic_mass 174.089209
SMILES string chemrof:smiles_string CC(=O)OCCC(C)OC(C)=O

Known URLs

9

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=1117-31-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.950 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00862549 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60275772 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=67338 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5847L0XU44 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J110.690B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/79140 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27261548 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
21ee3cf1-564f-4ade-ba09-cf4753dcaa95 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
99ccfe6f-4531-4d69-a058-9911cb7af821 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
edf54360-3dd9-4f1a-996d-75e48ab12204 Environmental → Air → Indoor EF 3.1 kg 2
86a695b1-f176-48bd-889b-a18bbe2f5d16 Environmental → Air → Long-term EF 3.1 kg 0
07c548be-7f7f-49df-a9e1-ef143023cd3a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7b30d8cb-4b85-486f-975e-9c9590532825 Environmental → Air → Unknown EF 3.1 kg 2
fdd1429c-5d09-41e7-b768-3862a33f3c1e Environmental → Ground → Agricultural EF 3.1 kg 2
150cc066-af55-42b5-a08b-b59101af32da Environmental → Ground → Non-agricultural EF 3.1 kg 2
1468e325-b534-41e8-8647-bd0ee40622e9 Environmental → Ground → Unknown EF 3.1 kg 2
30b0f12f-1550-47ce-bcf3-56db7094110e Environmental → Water → Long-term EF 3.1 kg 0
cce5e0c2-a97b-4990-bb13-0ed474e6f612 Environmental → Water → Ocean EF 3.1 kg 2
f4d401bb-3592-4044-94ea-1ff15103a2c7 Environmental → Water → Surface water EF 3.1 kg 2
a88bbf20-8e6a-42d6-ae85-dbe9e5d0027f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-f0cc8c94dd4316e1",
  "prefLabel": [
    {
      "@value": "Butane-1,3-diyl 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": "(±)-1,3-Diacetoxybutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-BGDA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Butanediol, 1,3-diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Butanediol, diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Butanediyl diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Butylene diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Butylene glycol diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Diacetoxybutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "CELTOL 1,3-BGDA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1117-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H14O4"
      ],
      "attested_by": {
        "C8H14O4": [
          "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:79140"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)OC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MPAGVACEWQNVQO-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MPAGVACEWQNVQO-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:79140"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)OC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)OCCC(C)OC(C)=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Butane-1,3-diyl Diacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)OCCC(C)OC(C)=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Butane-1,3-diyl Diacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Butane-1,3-diyl Diacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Butane-1,3-diyl Diacetate"
        ]
      },
      "attested_by": {
        "Butane-1,3-diyl Diacetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        174.196
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CCOC(=O)C)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "174.196": [
          "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": [
        174.089209
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CCOC(=O)C)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "174.089209": [
          "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=J110.690B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1117-31-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.012.950",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1117-31-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1117-31-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID00862549",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1117-31-3]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60275772",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1117-31-3]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=67338",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1117-31-3]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5847L0XU44",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1117-31-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/79140",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1117-31-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27261548",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:79140;CAS:1117-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1117-31-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07c548be-7f7f-49df-a9e1-ef143023cd3a",
    "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": [
        "1117-31-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1117-31-3"
        }
      ],
      "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": [
        "214-244-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=214-244-2"
      ],
      "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.