Consensus flow list

Identity

Type
NeutralMolecule
CAS
115-95-7
EC
204-116-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 1,5-dimethyl-1-vinylhex-4-en-1-yl Acetate

Alternative labels

19

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UWKAYLJWKGQEPM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
IUPAC name chemrof:IUPAC_name 1,5-dimethyl-1-vinylhex-4-en-1-yl Acetate
Molecular formula chemrof:molecular_formula C12H20O2
Molecular mass chemrof:molecular_mass 196.29
Monoisotopic mass chemrof:monoisotopic_mass 196.14633
SMILES string chemrof:smiles_string C=CC(C)(CCC=C(C)C)OC(C)=O

Known URLs

19

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=115-95-7 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78333 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.743 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1716 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7026946 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2138 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL502773 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/linalyl-acetate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5K47SSQ51G enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0039522 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2915.39.40.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.900I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J294.877J enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28008 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8294 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=341957 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1735331 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q188314 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Linalyl_acetate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
afc2d2a0-44ad-4b9d-aacc-cf3d735ff624 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
a26d9304-0eda-4250-a1fe-e73ca2462a6b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e85ea9c8-3fb5-4d9e-9fbd-5672f8322f18 Environmental → Air → Indoor EF 3.1 kg 4
2127fe0f-dd40-4716-b1b3-2bda33259173 Environmental → Air → Long-term EF 3.1 kg 0
c94a3128-402c-46bc-bc64-d269b7bf5f7e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
dfce0071-c017-4532-82e7-483e9ce4adf3 Environmental → Air → Unknown EF 3.1 kg 4
e18de30f-17c0-4aa2-8629-4e23b092ceb5 Environmental → Ground → Agricultural EF 3.1 kg 4
4cac49fa-a739-4353-bb62-0481fd414ce0 Environmental → Ground → Non-agricultural EF 3.1 kg 4
b52f3c60-685e-4d34-ab8f-0a7d999e62d6 Environmental → Ground → Unknown EF 3.1 kg 4
c88ff8ad-fac3-4659-a4df-3eaac515dca6 Environmental → Water → Long-term EF 3.1 kg 0
b45bcf7d-ca58-4541-9b60-42f9fb1fcb6e Environmental → Water → Ocean EF 3.1 kg 4
b9f46717-1406-487b-9db7-0a8a7c22b2ed Environmental → Water → Surface water EF 3.1 kg 4
e001cc92-238e-4e5f-bbc8-d33cc74394a1 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-1a393634cc712aa9",
  "prefLabel": [
    {
      "@value": "1,5-dimethyl-1-vinylhex-4-en-1-yl Acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+-)-3,7-dimethylocta-1,6-dien-3-yl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_6469"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(-)-linalyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_78334"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_78334"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(±)-Linaloyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-Linalyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,5-Dimethyl-1-vinyl-4-hexenyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,6-Octadien-3-ol, 3,7-dimethyl-, acetate",
      "@language": "en",
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      "provenance": {
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        ],
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    },
    {
      "@value": "3,7-Dimethyl-1,6-octadien-3-ol acetate",
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    },
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    },
    {
      "@value": "3-Acetoxy-3,7-dimethyl-1,6-octadiene",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Acetic acid linalool ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_6469"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Bergamiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "Bergamol",
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        ],
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      }
    },
    {
      "@value": "Bergamot mint oil",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "dl-Linalool acetate",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Linalool acetate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Linalyl acetate",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "rac-3,7-dimethylocta-1,6-dien-3-yl acetate",
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  ],
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        "C12H20O2"
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  "references": [
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