octyl benzoate (CHEBI:156236)

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ChEBI Name	octyl benzoate

ChEBI ID	CHEBI:156236

Definition	A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of octan-1-ol. It is found in the leaves of lemon balm.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Anne Morgat

Supplier Information

Download	Molfile XML SDF

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Formula

C15H22O2

Net Charge

Average Mass

234.339

Monoisotopic Mass

234.16198

InChI

InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChIKey

VECVSKFWRQYTAL-UHFFFAOYSA-N

SMILES

C(CCCCCCC)OC(C=1C=CC=CC1)=O

Metabolite of Species	Details
Melissa officinalis (NCBI:txid39338)	See: DOI

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

Application(s):	fragrance A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.

ChEBI Ontology
Outgoing	octyl benzoate (CHEBI:156236) has functional parent benzoic acid (CHEBI:30746) octyl benzoate (CHEBI:156236) has functional parent octan-1-ol (CHEBI:16188) octyl benzoate (CHEBI:156236) has role fragrance (CHEBI:48318) octyl benzoate (CHEBI:156236) has role plant metabolite (CHEBI:76924) octyl benzoate (CHEBI:156236) is a benzoate ester (CHEBI:36054)

IUPAC Name

octyl benzoate

Last Modified

24 July 2020