Brightway Flows 1.0
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3-hexanone

fo-560eeae13e799131

Identity

Type
Neutral molecule
CAS
589-38-8
EC
209-645-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
51 across every transformer

Structure

Structure diagram for 3-hexanone

Alternative labels

4

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PFCHFHIRKBAQGU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
IUPAC name chemrof:IUPAC_name 3-hexanone
Molecular formula chemrof:molecular_formula C6H12O
Molecular mass chemrof:molecular_mass 100.161
Monoisotopic mass chemrof:monoisotopic_mass 100.088815, 100.08882
SMILES string chemrof:smiles_string CCCC(=O)CC

Known URLs

29

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=589-38-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89891 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.770 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2021608 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184187 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/3-hexanone enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/P601A79G79 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000753 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.348I enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000049 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5455 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-13223 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11509 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/18102909 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21208953 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21970810 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22074559 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22482743 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23314364 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23832658 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23955060 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24023812 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24817270 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26476310 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27241792 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/5556886 enrich_references.chebi_xrefs
reaxys reaxys:1738025 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q223076 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/3-Hexanone enrich_references.chebi_xrefs

Elementary flows

12
Flow Context Source Unit CFs
0d7a620e-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 1
08a91e70-3ddc-11dd-9488-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 1
08a91e70-3ddc-11dd-9487-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
08a91e70-3ddc-11dd-9489-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 1
fe0acd60-3ddc-11dd-a6ab-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 1
0d7a620b-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
0d7a620f-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
0d7a6211-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
0d7a6213-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
0d7a6210-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
0d7a620c-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
0d7a6212-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (51 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-560eeae13e799131",
  "prefLabel": [
    {
      "@value": "3-hexanone",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "3-Oxohexane",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Ethyl n-propyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Ethyl propyl ketone",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "hexan-3-one",
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  "properties": {
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}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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