CHEBI:169647 - 3-Benzyl-4-heptanone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-Benzyl-4-heptanone
ChEBI ID CHEBI:169647
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C14H20O
Net Charge 0
Average Mass 204.313
Monoisotopic Mass 204.15142
InChI InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKey CGTCWTIGDNJZOX-UHFFFAOYSA-N
SMILES O=C(C(CC1=CC=CC=C1)CC)CCC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 3-Benzyl-4-heptanone (CHEBI:169647) is a benzenes (CHEBI:22712)
IUPAC Name
3-benzylheptan-4-one
Manual Xrefs Databases
4576426 ChemSpider
HMDB0041482 HMDB
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Registry Number Type Source
7492-37-7 CAS Registry Number ChemIDplus