CHEBI:53459 - hydroxycitronellal

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name hydroxycitronellal
ChEBI ID CHEBI:53459
Definition The tertiary alcohol arising from addition of water across the C=C double bond of citronellal.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C10H20O2
Net Charge 0
Average Mass 172.26460
Monoisotopic Mass 172.146
InChI InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKey WPFVBOQKRVRMJB-UHFFFAOYSA-N
SMILES [H]C(=O)CC(C)CCCC(C)(C)O
Roles Classification
Biological Role(s): allergen
A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
Application(s): fragrance
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
3,7-dimethyl-7-hydroxyoctan-1-al ChEBI
3,7-Dimethyl-7-hydroxyoctanal ChemIDplus
7-hydroxycitronellal ChEBI
Citronellal hydrate NIST Chemistry WebBook
hydroxy citronellal ChEBI
Manual Xref Database
HMDB0031739 HMDB
View more database links
Registry Numbers Types Sources
107-75-5 CAS Registry Number NIST Chemistry WebBook
107-75-5 CAS Registry Number ChemIDplus
1721290 Reaxys Registry Number Reaxys
1721290 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
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Last Modified
12 May 2014