Benzyl isovalerate

C₁₂H₁₆O₂CAS 103-38-8192.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₆O₂
Molar mass: 192.26 g/mol
Exact mass: 192.1150 Da
Boiling point: 245 °C
logP: 2.78Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Identifiers

CAS number

103-38-8

SMILES

CC(C)CC(=O)OCc1ccccc1

InChIKey

HVJKZICIMIWFCP-UHFFFAOYSA-N

InChI

InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Butanoic acid, 3-methyl-, phenylmethyl ester
Isovaleric acid, benzyl ester
Benzyl 3-methylbutyrate
Benzyl 3-methylbutanoate
Benzyl isopentanoate
NSC 46124
Phenylmethyl isovalerate

Work with Benzyl isovalerate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phenylethyl isovalerate140-26-176 % similar Dibenzyl succinate103-43-563 % similar Dibenzyl malonate15014-25-263 % similar Benzyl propionate122-63-462 % similar Benzyl phenylacetate102-16-961 % similar H-D-Asp(obzl)-oh13188-89-160 % similar 4-(Phenylmethyl) hydrogen L-aspartate2177-63-160 % similar Benzyl butyrate103-37-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Isobutyl phenylacetate102-13-6 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3 1-Ethenyl-4-(1-ethoxyethoxy)benzene157057-20-0

Elsewhere

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