AMYL SALICYLATE (CHEM004733)

Record Information
Version1.0
Creation Date2016-05-19 01:54:15 UTC
Update Date2026-08-18 18:59:06 UTC
Accession NumberCHEM004733
Identification
Common NameAMYL SALICYLATE
ClassSmall Molecule
Description
Isoamyl salicylate is found in alcoholic beverages. Isoamyl salicylate is isolated from fruit aromas. Also present in rum and black tea. Isoamyl salicylate is a flavouring agent.
Contaminant Sources
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Isoamyl salicylic acidGenerator
2-Hydroxybenzoic acid, 3-methylbutyl esterHMDB
3-Methylbutyl O-hydroxybenzoateHMDB
3-Methylbutyl salicylateHMDB
Benzoic acid, 2-hydroxy-, 3-methylbutyl esterHMDB
Benzoic acid, O-hydroxy, 3-methylbutyl esterHMDB
Isoamyl O-hydroxybenzoateHMDB
Isopentyl O-hydroxybenzoateHMDB
Isopentyl salicylateHMDB
Isopentyl-2-hydroxyphenyl methanoateHMDB
OrchideeHMDB
Salicylic acid, isopentyl esterHMDB
SanfoinHMDB
TrefleHMDB
TrefolHMDB
TressaneHMDB
3-Methylbutyl 2-hydroxybenzoic acidGenerator
Isoamyl salicylateMeSH
Chemical FormulaC12H16O3
Average Molecular Mass208.254 g/mol
Monoisotopic Mass208.110 g/mol
CAS Registry Number2050-08-0
IUPAC Name3-methylbutyl 2-hydroxybenzoate
Traditional Name3-methylbutyl 2-hydroxybenzoate
SMILESCC(C)CCOC(=O)C1=CC=CC=C1O
InChI IdentifierInChI=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
InChI KeyPMGCQNGBLMMXEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP3.44ALOGPS
logP3.93ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.49 m³·mol⁻¹ChemAxon
Polarizability23.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0040225
FooDB IDFDB019939
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6612
ChEBI IDNot Available
PubChem Compound ID6874
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.