Consensus flow list

Oleonitrile

fo-8614378412d02fb7

Identity

Type
NeutralMolecule
CAS
112-91-4
EC
204-016-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Oleonitrile

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UIAMCVSNZQYIQS-KTKRTIGZSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3/b10-9-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC#N
IUPAC name chemrof:IUPAC_name Oleonitrile
Molecular formula chemrof:molecular_formula C18H33N
Molecular mass chemrof:molecular_mass 263.469
Monoisotopic mass chemrof:monoisotopic_mass 263.2613
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC#N

Known URLs

12

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=112-91-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133637 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.651 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.4925796.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3026934 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/59F4912BUE enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J193.607G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6420241 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/3442664 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3442665 enrich_references.chebi_xrefs
reaxys reaxys:1102081 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27261698 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cae5c31f-1e27-47b7-9c31-006d5a1e3921 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
2ac7b376-b61a-4208-a905-5aae4976d302 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e5dcfdad-437e-416e-9f49-430e87228497 Environmental → Air → Indoor EF 3.1 kg 4
74c4fcd9-306d-4c4a-b1e1-3fef411e06b1 Environmental → Air → Long-term EF 3.1 kg 0
fa5df589-22a9-46e7-9fed-826149142fed Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f45aa781-4eef-4a5a-bfcd-30f9b6475779 Environmental → Air → Unknown EF 3.1 kg 4
d04dc410-22ee-473e-94de-20a8e759241a Environmental → Ground → Agricultural EF 3.1 kg 4
7035527c-9c5d-4e41-9bd5-fd312a208f60 Environmental → Ground → Non-agricultural EF 3.1 kg 4
826a8346-db4c-4a9b-ad14-2a4fb95e8159 Environmental → Ground → Unknown EF 3.1 kg 4
88db2aed-78f3-4792-a3f0-c46f5440b303 Environmental → Water → Long-term EF 3.1 kg 0
9a979b71-31b6-4fc4-b0e9-10841a88c172 Environmental → Water → Ocean EF 3.1 kg 4
4ee15b0a-5044-47ff-93c4-4c28ce1d49ab Environmental → Water → Surface water EF 3.1 kg 4
382e412f-b4b8-490a-8cf9-fd0fee0af2e6 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-8614378412d02fb7",
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    {
      "@value": "Oleonitrile",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(9e)-octadec-9-enenitrile",
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        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "(9Z)-9-Octadecenenitrile",
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    },
    {
      "@value": "(9Z)-octadec-9-enenitrile",
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      }
    },
    {
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    },
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    },
    {
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