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CHEBI:53459 - hydroxycitronellal

ChEBI IDCHEBI:53459
ChEBI Namehydroxycitronellal
Stars
DefinitionThe tertiary alcohol arising from addition of water across the C=C double bond of citronellal.
Last Modified12 May 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC10H20O2
Net Charge0
Average Mass172.268
Monoisotopic Mass172.14633
SMILES[H]C(=O)CC(C)CCCC(C)(C)O
InChIInChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKeyWPFVBOQKRVRMJB-UHFFFAOYSA-N
Roles Classification
Biological Role:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
Application:
fragrance  A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
ChEBI Ontology
Outgoing Relation(s)
hydroxycitronellal (CHEBI:53459) has functional parent citronellal (CHEBI:47856)
hydroxycitronellal (CHEBI:53459) has role allergen (CHEBI:50904)
hydroxycitronellal (CHEBI:53459) has role fragrance (CHEBI:48318)
hydroxycitronellal (CHEBI:53459) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
7-hydroxy-3,7-dimethyloctanal
Synonyms  Source
3,7-Dimethyl-7-hydroxyoctanalChemIDplus
Citronellal hydrateNIST Chemistry WebBook
7-hydroxycitronellalChEBI
hydroxy citronellalChEBI
3,7-dimethyl-7-hydroxyoctan-1-alChEBI
Manual XrefsDatabases
HMDB0031739HMDB
Registry NumbersSources
Reaxys:1721290Reaxys
CAS:107-75-5ChemIDplus
CAS:107-75-5NIST Chemistry WebBook
Citations