Consensus flow list

Identity

Type
Neutral molecule
CAS
61792-11-8
EC
263-214-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3,7-dimethylnona-2,6-dienenitrile

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DHJVLXVXNFUSMU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H17N/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8H,4-5,7H2,1-3H3
IUPAC name chemrof:IUPAC_name 3,7-dimethylnona-2,6-dienenitrile
Molecular formula chemrof:molecular_formula C11H17N
Molecular mass chemrof:molecular_mass 163.264
Monoisotopic mass chemrof:monoisotopic_mass 163.1361
SMILES string chemrof:smiles_string CCC(C)=CCCC(C)=CC#N

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=61792-11-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.057.449 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1052296 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246081 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/112446 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72471050 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b7b19d95-fec8-4618-92f8-df751c8b32f7 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
752f1599-6e23-48b4-ae16-d109d9af05cf Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8157cecf-6ff7-4529-861c-76ccda25a826 Environmental → Air → Indoor EF 3.1 kg 4
79bc5d4c-3a84-42e1-815b-30ec9c9ecb55 Environmental → Air → Long-term EF 3.1 kg 0
600b540f-f892-416e-ab2b-d221823d59d3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
37758dc7-2590-4f9b-85f1-b7a2f42d0051 Environmental → Air → Unknown EF 3.1 kg 4
a1864044-fb7c-4f34-b139-82e1f7783536 Environmental → Ground → Agricultural EF 3.1 kg 4
e3d1f88e-4414-4911-8146-334f2f7a07a7 Environmental → Ground → Non-agricultural EF 3.1 kg 4
5444c291-da61-413c-a3a4-5437befc11e5 Environmental → Ground → Unknown EF 3.1 kg 4
79546919-3491-4ef0-a12b-5bf7ee79e09a Environmental → Water → Long-term EF 3.1 kg 0
96a3f4a1-ed43-40b5-8c8d-58e9a04acc9c Environmental → Water → Ocean EF 3.1 kg 4
7220452c-7fb8-469f-8e59-7919437468e8 Environmental → Water → Surface water EF 3.1 kg 4
c34ffe24-79d9-4cf0-834a-8f12edf448c5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-fd466cc296091d78",
  "prefLabel": [
    {
      "@value": "3,7-dimethylnona-2,6-dienenitrile",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,6-Nonadienenitrile, 3,7-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=61792-11-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,7-Dimethyl-2,6-nonadienenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lemonile",
      "@language": "en",
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  "properties": {
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      },
      "rdfs:label": "Molecular formula",
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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        },
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        },
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
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      },
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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          ]
        },
        {
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      "attested_by": {
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        ]
      },
      "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": [
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      ],
      "provenance": [
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        },
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        }
      ],
      "attested_by": {
        "163.1361": [
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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    },
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "37758dc7-2590-4f9b-85f1-b7a2f42d0051",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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