Consensus flow list

Identity

Type
Neutral molecule
CAS
40188-41-8
EC
403-620-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3,7-dimethyloctanenitrile

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SAPMLSXAXRULJB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3
IUPAC name chemrof:IUPAC_name 3,7-dimethyloctanenitrile
Molecular formula chemrof:molecular_formula C10H19N
Molecular mass chemrof:molecular_mass 153.269
Monoisotopic mass chemrof:monoisotopic_mass 153.15175
SMILES string chemrof:smiles_string CC(C)CCCC(C)CC#N

Known URLs

7

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=40188-41-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.533 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.029 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7052076 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J422.415I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/170284 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81984921 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c05d2625-8475-4320-8c89-bb0b38b07ba0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4fa65915-4416-4533-9ee8-a179c2b1061d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5f68dc26-a06b-4ed1-a137-f5efdbb25a92 Environmental → Air → Indoor EF 3.1 kg 2
43446b5b-96ae-4f42-bede-90672692a602 Environmental → Air → Long-term EF 3.1 kg 0
31c2f09d-5a65-45b9-84a3-bcc15a9afb89 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ca63b75f-88aa-4219-832c-ea235e5147c8 Environmental → Air → Unknown EF 3.1 kg 2
c80a6416-1f3e-4295-9463-0298a1b87620 Environmental → Ground → Agricultural EF 3.1 kg 2
73d05cc7-88d4-41f6-bd91-fd1df669c958 Environmental → Ground → Non-agricultural EF 3.1 kg 2
eed91b0b-cb60-476b-b00e-c706488d260a Environmental → Ground → Unknown EF 3.1 kg 2
7b9d330a-04b9-430d-a846-10c6cb62518d Environmental → Water → Long-term EF 3.1 kg 0
96cbd0d3-601a-498e-97ed-36d5b9d3e8a7 Environmental → Water → Ocean EF 3.1 kg 2
52bed0ac-ab5f-4d33-9f18-83bedba517e6 Environmental → Water → Surface water EF 3.1 kg 2
c1c90a8b-38ae-4f33-b7da-e928e3a6283d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-1522011f0897c751",
  "prefLabel": [
    {
      "@value": "3,7-dimethyloctanenitrile",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "6,7-Dihydrocitronellyl nitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=40188-41-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanenitrile, 3,7-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tetrahydrogeranonitrile",
      "@language": "en",
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        ],
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      }
    }
  ],
  "properties": {
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      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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    },
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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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": {
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      "rdfs:label": "Monoisotopic mass",
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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"
    }
  },
  "references": [
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  "created_from": {
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    "semantic_typing": {
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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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