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

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

ChEBI ID	CHEBI:145718
ChEBI Name	3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate
Stars
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.
Last Modified	17 February 2020
Submitter	mwilliams
Downloads	Molfile

Formula	C12H24O3
Net Charge	0
Average Mass	216.321
Monoisotopic Mass	216.17254
SMILES	CC(C)C(=O)OCC(C)C(O)C(C)(C)C
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

Species of Metabolite	Component	Source	Comments
Cucumis melo (ncbitaxon:3656)	-	DOI (10.1016/j.foodchem.2009.05.068 )	Found in a collection of near-isogenic lines.
Ecklonia kurome (ncbitaxon:399530)	-	DOI (/10.1007/s10811-006-9094-y)
Eisenia bicyclis (ncbitaxon:6395)	-	DOI (/10.1007/s10811-006-9094-y)
Eriobotrya japonica (ncbitaxon:32224)	-	DOI (/10.1007/s11306-012-0447-z)	Strain: cv. Algerie
Homo sapiens (ncbitaxon:9606)
	-	PubMed (24820062)	Detected in the the breath of colorectal cancer patients.
	urine (BTO:0001419)	DOI (/10.1007/s11306-011-0315-2)

Roles Classification

Biological Roles:

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 Relation(s)
	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	Source
2,4,4-trimethyl-1,3-pentanediol 1-isobutyrate	ChEBI
2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester	ChEBI

Registry Numbers	Sources
CAS:74367-34-3	ChemIDplus

Citations