chempirical

Isoamyl benzoate

C12H16O2CAS 94-46-2192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Boiling point
261 °C
logP
2.89Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
94-46-2
SMILES
CC(C)CCOC(=O)c1ccccc1
InChIKey
MLLAPOCBLWUFAP-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Weigh it out

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

Names and synonyms

8 names
  • 1-Butanol, 3-methyl-, 1-benzoate
  • Isopentyl alcohol, benzoate
  • 1-Butanol, 3-methyl-, benzoate
  • iso-Amyl benzoate
  • Isopentyl benzoate
  • 3-Methylbutyl benzoate
  • iso-Pentyl benzoate
  • NSC 9284

Work with Isoamyl benzoate

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

Isobutyl benzoate120-50-370 % similar Padimate A21245-01-266 % similar Phenylethyl benzoate94-47-364 % similar Propyl benzoate2315-68-662 % similar Isoamyl salicylate87-20-762 % similar Di-O-benzoyldiethylene glycol120-55-861 % similar Butyl benzoate136-60-758 % similar Isoamyl phenylacetate102-19-258 % 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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