Consensus flow list

Identity

Type
Neutral molecule
CAS
107-87-9
EC
203-528-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-pentanone

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XNLICIUVMPYHGG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-pentanone
Molecular formula chemrof:molecular_formula C5H10O
Molecular mass chemrof:molecular_mass 86.134
Monoisotopic mass chemrof:monoisotopic_mass 86.07316, 86.073165
SMILES string chemrof:smiles_string CCCC(C)=O

Known URLs

27

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
agr agr:IND500714276 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=107-87-9 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/SA7829B8.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16472 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.208 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0816 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021888 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5350 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL45345 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-pentanone enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I97392I10V enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034235 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.065B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01949 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01949 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA12000003 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000003 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5409 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=PENTAN-2-ONE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:PNH enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7895 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1249 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/22364569 enrich_references.chebi_xrefs
reaxys reaxys:506058 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q209460 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Pentanone enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pentan-2-one enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
f214870b-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 3
fe0acd60-3ddc-11dd-ae2d-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 3
d66cd620-d41c-4e39-bb10-ae6fa23c139a Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-ae2c-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
fe0acd60-3ddc-11dd-9fdd-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 3
fe0acd60-3ddc-11dd-ae2b-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 3
f2148709-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 2
f214870c-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f214870e-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 2
f2148710-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
f214870d-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 2
f214870a-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 2
f214870f-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
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