Consensus flow list

Identity

Type
Neutral molecule
CAS
150-84-5
EC
205-775-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3,7-dimethyloct-6-en-1-yl Acetate

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JOZKFWLRHCDGJA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
IUPAC name chemrof:IUPAC_name 3,7-dimethyloct-6-en-1-yl Acetate
Molecular formula chemrof:molecular_formula C12H22O2
Molecular mass chemrof:molecular_mass 198.306
Monoisotopic mass chemrof:monoisotopic_mass 198.16198
SMILES string chemrof:smiles_string CC(=O)OCCC(C)CCC=C(C)C

Known URLs

22

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=150-84-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70478 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.251 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.060.742 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5051739 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4893 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1453648 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/citronellyl-acetate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/IZ420RT3OY enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034160 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.964E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C12298 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C12298 enrich_references.pubchem_identifier_url
knapsack knapsack:C00035564 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102010015 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102010015 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46707 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9017 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/20964319 enrich_references.chebi_xrefs
reaxys reaxys:1723886 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2056062 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27138814 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f205c215-afe1-4783-bba9-2ef820f5f7f3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2c08d74a-98ba-4cc7-9882-7e27abde8537 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
bc1dadba-a196-43c6-805c-3074945540db Environmental → Air → Indoor EF 3.1 kg 2
c9c2e4ef-c8a7-4678-b420-4ddeff2dca19 Environmental → Air → Long-term EF 3.1 kg 0
c697ebdd-9432-466e-8b9a-07770d54440a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
707e7189-7c2d-4012-bcf3-4b5a69f8565f Environmental → Air → Unknown EF 3.1 kg 2
55e8cf4b-2f91-48a4-a985-6c6986012eee Environmental → Ground → Agricultural EF 3.1 kg 2
744f8a2c-0c67-49f3-b39e-3607c7d7bef2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
bf93d5db-efd3-429c-b402-9298257a5cab Environmental → Ground → Unknown EF 3.1 kg 2
f6f48f59-ec7f-4586-9ea8-6741c01843b8 Environmental → Water → Long-term EF 3.1 kg 0
2587d88b-4ee9-4f9c-939e-2a464fcc10c1 Environmental → Water → Ocean EF 3.1 kg 2
610d92a4-338a-4343-a221-1bb23155f6d7 Environmental → Water → Surface water EF 3.1 kg 2
bac1f673-39b3-4bb1-9e24-ea3d6f674d8e 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
{
  "flow_object_id": "fo-584de69400547289",
  "prefLabel": [
    {
      "@value": "3,7-dimethyloct-6-en-1-yl Acetate",
      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
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  ],
  "altLabel": [
    {
      "@value": "(±)-Citronellyl acetate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Acetoxy-3,7-dimethyloct-6-ene",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,7-Dimethyl-6-octen-1-yl acetate",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "3,7-Dimethyloct-6-enyl acetate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Octen-1-ol, 3,7-dimethyl-, 1-acetate",
      "@language": "en",
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      }
    },
    {
      "@value": "6-Octen-1-ol, 3,7-dimethyl-, acetate",
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    },
    {
      "@value": "8-Acetoxy-2,6-dimethyl-2-octene",
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    },
    {
      "@value": "beta-citronellol acetate",
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    },
    {
      "@value": "beta-citronellyl acetate",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Cephrol acetate",
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    },
    {
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    },
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    },
    {
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      }
    },
    {
      "@value": "O-Acetyl-β-citronellol",
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      "@value": [
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