chempirical

P-Cresyl isovalerate

C12H16O2CAS 55066-56-3192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Density
0.9884 g/mL (at 15 °C)
Boiling point
255–257 °C
logP
2.95Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
55066-56-3
SMILES
Cc1ccc(OC(=O)CC(C)C)cc1
InChIKey
MVDPTWHTUYDLTL-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Butanoic acid, 3-methyl-, 4-methylphenyl ester
  • Isovaleric acid, p-tolyl ester
  • 3-Methylbutanoic acid 4-methylphenyl ester
  • NSC 32511
  • (4-Methylphenyl) 3-methylbutanoate

Work with P-Cresyl 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

P-Cresyl phenylacetate101-94-055 % similar 4-Methylphenyl octanoate59558-23-553 % similar 4-Methylphenyl acetate140-39-649 % similar Isovaleric anhydride1468-39-947 % similar Phenylethyl isovalerate140-26-145 % similar Methyl isovalerate556-24-144 % similar Isobutyl isovalerate589-59-343 % similar Ethyl isovalerate108-64-542 % similar

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

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 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

Elsewhere

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