Consensus flow list

Identity

Type
Neutral molecule
CAS
111-13-7
EC
203-837-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for 2-Octanone

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-Octanone
Molecular formula chemrof:molecular_formula C8H16O
Molecular mass chemrof:molecular_mass 128.215
Monoisotopic mass chemrof:monoisotopic_mass 128.120115, 128.12012
SMILES string chemrof:smiles_string CCCCCCC(C)=O

Known URLs

18

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=111-13-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87434 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.489 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021927 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3712 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5936 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL18549 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-octanone enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J2G84H29AF enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031294 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.984D enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000054 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5460 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8093 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/25808206 enrich_references.chebi_xrefs
reaxys reaxys:635843 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q18611679 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Octanone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c6d927c5-3358-4683-b222-cca8ce0ad0b7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e55955eb-966a-4054-b858-3b36898fe805 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
eca6e43f-6fd5-4904-a51b-e63bbcd9c3f7 Environmental → Air → Indoor EF 3.1 kg 2
cd6d5ff7-0a6f-4ad3-9f62-55c1c6f36d31 Environmental → Air → Long-term EF 3.1 kg 0
e3b2cdab-d494-4f09-bcd1-ce3f5febbd16 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
851fde5a-e855-4af0-8c93-0bb558bf1fcc Environmental → Air → Unknown EF 3.1 kg 2
4e5c5115-6f39-42d0-b1e0-ad4889390003 Environmental → Ground → Agricultural EF 3.1 kg 2
cf4fb01c-3780-4114-8176-4ca45eebb006 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9ee9fd1b-4ed6-4f12-a5f1-f91d1e8a89e3 Environmental → Ground → Unknown EF 3.1 kg 2
32fa6526-c15d-4cf6-98fc-fa3043ea2cfc Environmental → Water → Long-term EF 3.1 kg 0
1e45ab40-04d3-478a-bf60-f88e9fb3404a Environmental → Water → Ocean EF 3.1 kg 2
e347f29c-dbb0-4f91-a089-8d57c655ea0a Environmental → Water → Surface water EF 3.1 kg 2
319b5aa8-4a04-4ee0-809d-06abe1db00cd Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexyl methyl ketone",
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    },
    {
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    },
    {
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    },
    {
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}

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