(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
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(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
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CAS No:
74367-34-3
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Formula:
C12H24O3
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Chemical Name:
(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
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Synonyms:
74367-34-3;Propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester;3-Hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate;2,4,4-Trimethyl-1,3-pentanediol 1-isobutyrate;(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate;SCHEMBL4671992;3-Hydroxy-2,2,4-trimethylpentyl ester of isobutanoic acid;DTXSID70881202;CHEBI:145718;2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester
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CAS No:
Description
3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate is 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. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid.
(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate Basic Attributes
216.32 g/mol
216.17254462 g/mol
Computed Properties
Molecular Weight:216.32
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:216.17254462
Monoisotopic Mass:216.17254462
Topological Polar Surface Area:46.5
Heavy Atom Count:15
Complexity:203
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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