3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718)

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ChEBI Name	3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate

ChEBI ID	CHEBI:145718

Definition	A carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol.

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

Submitter	Mark Williams

Supplier Information

Download	Molfile XML SDF

Formula

C12H24O3

Net Charge

Average Mass

216.321

Monoisotopic Mass

216.17254

InChI

InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3

InChIKey

WXFRFCWHHBELIH-UHFFFAOYSA-N

SMILES

OC(C(C)(C)C)C(COC(=O)C(C)C)C

Metabolite of Species	Details
Eriobotrya japonica (NCBI:txid32224)	of strain cv. Algerie See: DOI
Cucumis melo (NCBI:txid3656)	Found in a collection of near-isogenic lines. See: DOI
Ecklonia kurome (NCBI:txid399530)	See: DOI
Eisenia bicyclis (NCBI:txid6395)	See: DOI
Homo sapiens (NCBI:txid9606)	Detected in the the breath of colorectal cancer patients. See: PubMed
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: DOI

Roles Classification
Biological Role(s):	human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology
Outgoing	3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) has functional parent isobutyric acid (CHEBI:16135) 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) has role human urinary metabolite (CHEBI:84087) 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) has role plant metabolite (CHEBI:76924) 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) is a carboxylic ester (CHEBI:33308) 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) is a secondary alcohol (CHEBI:35681) 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) is a volatile organic compound (CHEBI:134179)

IUPAC Name

3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate

Synonyms	Sources
2,4,4-trimethyl-1,3-pentanediol 1-isobutyrate	ChEBI
2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester	ChEBI

Registry Number	Type	Source
74367-34-3	CAS Registry Number	ChemIDplus

Last Modified

17 February 2020