3,7-dimethyloctanenitrile

← Back to consensus flows

UUID 31c2f09d-5a65-45b9-84a3-bcc15a9afb89

Flow Object ID fo-1522011f0897c751

Source EF 3.1

Context Environmental → Air → High stack, >150 meters

CAS Numbers 40188-41-8

EC Numbers 403-620-3

prefLabel

Language	Value	Provenance
`en`	`3,7-dimethyloctanenitrile`

altLabel ⓘ

Language	Value	Provenance
`en`	`6,7-Dihydrocitronellyl nitrile`
`en`	`Octanenitrile, 3,7-dimethyl-`
`en`	`Tetrahydrogeranonitrile`

References

Shared Properties

Predicate	Value
InChIKey	`FBUHTNOJXVICFM-UHFFFAOYSA-N, SAPMLSXAXRULJB-SNVBAGLBSA-N, SAPMLSXAXRULJB-UHFFFAOYSA-N`
InChI	`InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3, InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3/t10-/m1/s1, InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-10-7-6-4/h3H,2H2,1H3`
IUPAC name	`(3R)-3,7-dimethylcaprylonitrile, (3R)-3,7-dimethyloctanenitrile, 3,7-dimethylcaprylonitrile, 3,7-dimethyloctanenitrile, 4-thiadiazolecarboxylic acid ethyl ester, ethyl 1,2,3-thiadiazole-4-carboxylate, ethyl thiadiazole-4-carboxylate, thiadiazole-4-carboxylic acid ethyl ester`
Molecular formula	`C10H19N, C5H6N2O2S`
SMILES	`CC(C)CCCC(C)CC#N, CCOC(=O)C1=CSN=N1, C[C@H](CCCC(C)C)CC#N`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`31c2f09d-5a65-45b9-84a3-bcc15a9afb89`	3,7-dimethyloctanenitrile

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	3,7-dimethyloctanenitrile	Emissions/Emissions to air/Emissions to non-urban air or from high stacks	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=3,7-dimethyloctanenitrile\|\|dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=40188-41-8; added Common Chemistry CAS names as altLabel: 6,7-Dihydrocitronellyl nitrile, Octanenitrile, 3,7-dimethyl-, Tetrahydrogeranonitrile; object_uuid=fo-1522011f0897c751
`cas_match_labels`	1	`—`	consensus_match	group_key=3,7-dimethyloctanenitrile\|\|dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'40188-41-8': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1522011f0897c751: {'40188-41-8': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Air
strata	High stack, >150 meters

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '6,7-Dihydrocitronellyl nitrile', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:40188-41-8', 'https://commonchemistry.cas.org/detail?cas_rn=40188-41-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Octanenitrile, 3,7-dimethyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:40188-41-8', 'https://commonchemistry.cas.org/detail?cas_rn=40188-41-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Tetrahydrogeranonitrile', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:40188-41-8', 'https://commonchemistry.cas.org/detail?cas_rn=40188-41-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=3,7-dimethyloctanenitrile\|\|dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=40188-41-8; added Common Chemistry CAS names as altLabel: 6,7-Dihydrocitronellyl nitrile, Octanenitrile, 3,7-dimethyl-, Tetrahydrogeranonitrile; object_uuid=fo-1522011f0897c751
`cas_match_labels`	`None`	`{'40188-41-8': 'exactMatch'}`	group_key=3,7-dimethyloctanenitrile\|\|dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'40188-41-8': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1522011f0897c751: {'40188-41-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "31c2f09d-5a65-45b9-84a3-bcc15a9afb89",
  "name": null,
  "cas_numbers": [
    "40188-41-8"
  ],
  "ec_numbers": [
    "403-620-3"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "High stack, >150 meters"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 26.227
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 26.227
    }
  ],
  "source": "EF 3.1",
  "identifier": "31c2f09d-5a65-45b9-84a3-bcc15a9afb89",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "31c2f09d-5a65-45b9-84a3-bcc15a9afb89",
      "source_flow_name": "3,7-dimethyloctanenitrile",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to non-urban air or from high stacks"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "3,7-dimethyloctanenitrile",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "bootstrap_labels",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-hist15me",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H19N",
        "C5H6N2O2S"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284",
          "CID:254337",
          "CID:54295657"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FBUHTNOJXVICFM-UHFFFAOYSA-N",
        "SAPMLSXAXRULJB-SNVBAGLBSA-N",
        "SAPMLSXAXRULJB-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284",
          "CID:254337",
          "CID:54295657"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(C)CCCC(C)CC#N",
        "CCOC(=O)C1=CSN=N1",
        "C[C@H](CCCC(C)C)CC#N"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284",
          "CID:254337",
          "CID:54295657"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3",
        "InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3/t10-/m1/s1",
        "InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-10-7-6-4/h3H,2H2,1H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284",
          "CID:254337",
          "CID:54295657"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(3R)-3,7-dimethylcaprylonitrile",
        "(3R)-3,7-dimethyloctanenitrile",
        "3,7-dimethylcaprylonitrile",
        "3,7-dimethyloctanenitrile",
        "4-thiadiazolecarboxylic acid ethyl ester",
        "ethyl 1,2,3-thiadiazole-4-carboxylate",
        "ethyl thiadiazole-4-carboxylate",
        "thiadiazole-4-carboxylic acid ethyl ester"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284",
          "CID:254337",
          "CID:54295657"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.110.629A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:254337;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J422.415I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.100.533",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.121.029",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=3989-36-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:254337;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=40188-41-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "40188-41-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID7052076",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80291838",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:254337;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=78612",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:254337;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/170284",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[40188-41-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/254337",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:254337;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[40188-41-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/54295657",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:54295657;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[40188-41-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72477365",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:254337;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81984921",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170284;CAS:40188-41-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40188-41-8]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "6,7-Dihydrocitronellyl nitrile",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40188-41-8",
          "https://commonchemistry.cas.org/detail?cas_rn=40188-41-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanenitrile, 3,7-dimethyl-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40188-41-8",
          "https://commonchemistry.cas.org/detail?cas_rn=40188-41-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tetrahydrogeranonitrile",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40188-41-8",
          "https://commonchemistry.cas.org/detail?cas_rn=40188-41-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "40188-41-8": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/31c2f09d-5a65-45b9-84a3-bcc15a9afb89",
        "skos:prefLabel": "3,7-dimethyloctanenitrile",
        "context": "Emissions/Emissions to air/Emissions to non-urban air or from high stacks",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/31c2f09d-5a65-45b9-84a3-bcc15a9afb89"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-1522011f0897c751"
}