Consensus flow list

(z,e)-tetradeca-9,12-dienylacetate

fo-dc0ed83cb6f42082

Identity

Type
NeutralMolecule
CAS
31654-77-0
EC
250-753-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (z,e)-tetradeca-9,12-dienylacetate

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

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZZGJZGSVLNSDPG-WWVFNRLHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C\C/C=C/CCCCCCCCOC(C)=O
IUPAC name chemrof:IUPAC_name [(9E,12Z)-tetradeca-9,12-dienyl] acetate
Molecular formula chemrof:molecular_formula C16H28O2
Molecular mass chemrof:molecular_mass 252.398
Monoisotopic mass chemrof:monoisotopic_mass 252.20893
SMILES string chemrof:smiles_string CC=CCC=CCCCCCCCCOC(C)=O

Known URLs

11

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=31654-77-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:234573 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.046.124 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.112.543 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6035285 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7Q008ABC8A enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J675K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3967 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6436633 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/40035506 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27268698 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4cde646a-0ea2-421a-a7bc-2dde87e26207 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0a1bc116-cd6a-4715-b1e5-6aaec6d63e7f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
599f6874-56c3-49bd-b35a-950002b27746 Environmental → Air → Indoor EF 3.1 kg 2
a40f9ba9-2993-42d1-81bd-6ce8813a2c49 Environmental → Air → Long-term EF 3.1 kg 0
1b209f26-46b3-4a50-a946-5cd936dcc196 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e41f29d5-fd25-4164-b7e2-edc78fdc542c Environmental → Air → Unknown EF 3.1 kg 2
a7586c02-d584-4bc8-934b-42da8a3a778d Environmental → Ground → Agricultural EF 3.1 kg 2
60805049-2248-4c14-a8fe-3ebdc4c172d2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1e24f707-3fb9-400c-bfdb-86b53ea32dde Environmental → Ground → Unknown EF 3.1 kg 2
0a178418-fa6e-4f72-abb9-923590bc3525 Environmental → Water → Long-term EF 3.1 kg 0
a0f8d263-df1f-45d2-8846-886ecafda21b Environmental → Water → Ocean EF 3.1 kg 2
4f9cfb5a-7564-4e91-a6e0-0ec4cf113d5c Environmental → Water → Surface water EF 3.1 kg 2
fc29183e-91e8-4e42-ab0a-b43922e377ab 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 
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        "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": [
        "31654-77-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=31654-77-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=31654-77-0"
        }
      ],
      "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": [
        "250-753-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=250-753-6"
      ],
      "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"
  ]
}

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