chempirical

Phenylethyl isovalerate

C13H18O2CAS 140-26-1206.28 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C13H18O2
Molar mass
206.28 g/mol
Exact mass
206.1307 Da
Density
0.9791 g/mL (at 20 °C)
Boiling point
264 °C
logP
2.82Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
140-26-1
SMILES
CC(C)CC(=O)OCCc1ccccc1
InChIKey
JIMGVOCOYZFDKB-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

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Names and synonyms

10 names
  • Butanoic acid, 3-methyl-, 2-phenylethyl ester
  • Isovaleric acid, phenethyl ester
  • Phenethyl isovalerate
  • Phenylethyl 3-methylbutyrate
  • β-Phenylethyl isovalerate
  • 2-Phenylethyl 3-methylbutanoate
  • 2-Phenylethyl isovalerate
  • 2-Phenylethyl 3-methylbutyrate
  • NSC 21899
  • Phenylethyl 3-methylbutanoate

Work with Phenylethyl 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

Same formula

Isoamyl phenylacetate102-19-2 1-(4-Hydroxyphenyl)-1-heptanone14392-72-4 Ibuprofen15687-27-1 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl propionate17511-60-3 4-Hexylbenzoic acid21643-38-9 Phenylethyl 2-methylbutyrate24817-51-4 P-tert-Butylphenyl glycidyl ether3101-60-8 Methyl P-tert-butylphenylacetate3549-23-3

Elsewhere

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