Consensus flow list

Identity

Type
Neutral molecule
CAS
67643-70-3
EC
466-280-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YIGYAWHTWIGTAQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H23NO2/c1-7-13(4,10-8-9-11(2)3)16-12(15)14(5)6/h7,9H,1,8,10H2,2-6H3
IUPAC name chemrof:IUPAC_name 3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate
Molecular formula chemrof:molecular_formula C13H23NO2
Molecular mass chemrof:molecular_mass 225.332
Monoisotopic mass chemrof:monoisotopic_mass 225.172879
SMILES string chemrof:smiles_string C=CC(C)(CCC=C(C)C)OC(=O)N(C)C

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=67643-70-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.166.844 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30886334 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.781.944A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/56843582 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82865132 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1c940a26-b81a-4232-ac0e-41922ba55062 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1ae6f706-f01f-4a74-9bf6-b3818d6d628b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f466fa71-8015-4998-97ea-990d1dad0dbf Environmental → Air → Indoor EF 3.1 kg 2
b1b02ea3-fe20-4ddb-9bd3-145c71cba168 Environmental → Air → Long-term EF 3.1 kg 0
284e7050-a7c7-4448-9148-053787d79fe9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0dea2fba-dd26-4b8a-af2b-224bad72980b Environmental → Air → Unknown EF 3.1 kg 2
4e32c5a3-e62b-4c6f-ba78-7ee8198b1bc0 Environmental → Ground → Agricultural EF 3.1 kg 2
907074a6-7680-4906-8129-a11a544da2fc Environmental → Ground → Non-agricultural EF 3.1 kg 2
30528416-53ae-4ada-8008-f56b176c7ace Environmental → Ground → Unknown EF 3.1 kg 2
b4af07b5-3a84-4ea7-b2c1-6b94192dd513 Environmental → Water → Long-term EF 3.1 kg 0
d2f85b37-c460-473f-8373-582e1617fda6 Environmental → Water → Ocean EF 3.1 kg 2
61340d5c-ab23-4c23-a146-25771181bfff Environmental → Water → Surface water EF 3.1 kg 2
a5d8b5b1-c5e8-4b86-8260-584dd4410354 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-3739e0cc2bc26415",
  "prefLabel": [
    {
      "@value": "3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate",
      "@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-Ethenyl-1,5-dimethyl-4-hexen-1-yl N,N-dimethylcarbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:67643-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=67643-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, dimethyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:67643-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=67643-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, N,N-dimethyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:67643-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=67643-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethylcarbamic acid 3,7-dimethylocta-1,6-dien-3-yl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:67643-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=67643-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H23NO2"
      ],
      "attested_by": {
        "C13H23NO2": [
          "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:56843582"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YIGYAWHTWIGTAQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YIGYAWHTWIGTAQ-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:56843582"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C"
          ]
        }
      ],
      "attested_by": {
        "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H23NO2/c1-7-13(4,10-8-9-11(2)3)16-12(15)14(5)6/h7,9H,1,8,10H2,2-6H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H23NO2/c1-7-13(4,10-8-9-11(2)3)16-12(15)14(5)6/h7,9H,1,8,10H2,2-6H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate"
        ]
      },
      "attested_by": {
        "3,7-dimethylocta-1,6-dien-3-yl Dimethylcarbamate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        225.332
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=CCCC(C)(C=C)OC(=O)N(C)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C"
          ]
        }
      ],
      "attested_by": {
        "225.332": [
          "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": [
        225.172879
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=CCCC(C)(C=C)OC(=O)N(C)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(CCC=C(C)C)OC(=O)N(C)C"
          ]
        }
      ],
      "attested_by": {
        "225.172879": [
          "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=J3.781.944A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:56843582;CAS:67643-70-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67643-70-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.166.844",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:56843582;CAS:67643-70-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67643-70-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=67643-70-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "67643-70-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30886334",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:56843582;CAS:67643-70-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67643-70-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/56843582",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:56843582;CAS:67643-70-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[67643-70-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82865132",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:56843582;CAS:67643-70-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67643-70-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0dea2fba-dd26-4b8a-af2b-224bad72980b",
    "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": [
        "67643-70-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=67643-70-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=67643-70-3"
        }
      ],
      "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": [
        "466-280-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=466-280-5"
      ],
      "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.