chempirical

Isoamyl salicylate

C12H16O3CAS 87-20-7208.26 g/mol

Open in Covalent MOL file
OOHO
EsterPhenol

Properties

Molecular formula
C12H16O3
Molar mass
208.26 g/mol
Exact mass
208.1099 Da
Boiling point
278 °C
logP
2.60Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Identifiers

CAS number
87-20-7
SMILES
CC(C)CCOC(=O)c1ccccc1O
InChIKey
PMGCQNGBLMMXEW-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

Weigh it out

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

Names and synonyms

10 names
  • Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
  • Salicylic acid, isopentyl ester
  • Isopentyl alcohol, salicylate
  • Isoamyl o-hydroxybenzoate
  • Isopentyl salicylate
  • 3-Methylbutyl salicylate
  • NSC 7952
  • Isoamyl 2-hydroxybenzoate
  • 3-Methylbutyl 2-hydroxybenzoate
  • Isopentyl 2-hydroxybenzoate

Work with Isoamyl salicylate

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 salicylate87-19-474 % similar Propyl salicylate607-90-967 % similar Phenethyl salicylate87-22-967 % similar Glycol salicylate87-28-564 % similar Butyl salicylate2052-14-463 % similar Ethyl salicylate118-61-662 % similar Isoamyl benzoate94-46-262 % similar Hexyl salicylate6259-76-360 % similar

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

Same formula

Phenoxyethyl isobutyrate103-60-6 Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-7 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Elemicin487-11-6

Elsewhere

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