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Record Information
Version1.0
Creation Date2014-09-11 05:19:13 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003807
Identification
Common NameIsopentyl acetate
ClassSmall Molecule
DescriptionIsopentyl acetate is found in apple. Isopentyl acetate is present in many fruit aromas, especially banana. Isopentyl acetate is used in banana flavouring. Isoamyl acetate has a strong odor (similar to Juicy Fruit or a pear drop) which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor. Isoamyl acetate, also known as isopentyl acetate, is an organic compound that is the ester formed from isoamyl alcohol and acetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Isopentyl acetate belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • Tobacco Smoke Compounds
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Flavouring Agent
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Plant Toxin
  • Solvent
Chemical Structure
Thumb
Synonyms
ValueSource
3-Methyl-1-butanol acetateChEBI
3-Methyl-1-butyl acetateChEBI
3-Methyl-but-1-yl acetateChEBI
3-Methylbutyl acetateChEBI
3-Methylbutyl ethanoateChEBI
Acetate d'isoamyleChEBI
Acetate d'isopentyleChEBI
Acetate de 3-methylbutyleChEBI
Acetic acid, 3-methylbutyl esterChEBI
Acetic acid, isopentyl esterChEBI
Amylacetic esterChEBI
beta-Methyl butyl acetateChEBI
CH3C(O)O(CH2)2ch(CH3)2ChEBI
I-amyl acetateChEBI
Isoamyl ethanoateChEBI
IsoamylacetatChEBI
IsoamylazetatChEBI
Isopentyl ethanoateChEBI
3-Methyl-1-butanol acetic acidGenerator
3-Methyl-1-butyl acetic acidGenerator
3-Methyl-but-1-yl acetic acidGenerator
3-Methylbutyl acetic acidGenerator
3-Methylbutyl ethanoic acidGenerator
Acetic acid d'isoamyleGenerator
Acetic acid d'isopentyleGenerator
Acetic acid de 3-methylbutyleGenerator
Acetate, 3-methylbutyl esterGenerator
Acetate, isopentyl esterGenerator
b-Methyl butyl acetateGenerator
b-Methyl butyl acetic acidGenerator
beta-Methyl butyl acetic acidGenerator
Β-methyl butyl acetateGenerator
Β-methyl butyl acetic acidGenerator
I-amyl acetic acidGenerator
Isoamyl ethanoic acidGenerator
Isopentyl ethanoic acidGenerator
Isopentyl acetic acidGenerator
1-Butanol, 3-methyl-, 1-acetateHMDB
1-Butanol, 3-methyl-, acetateHMDB
3-Methyl butyl ester acetic acidHMDB
3-Methyl-1-butanol, acetateHMDB
3-Methyl-1-butanyl acetateHMDB
FEMA 2055HMDB
Isoamyl acetateHMDB
Isopentyl acetateChEBI
Isoamyl acetic acidGenerator
IsopentylacetateMeSH
Chemical FormulaC7H14O2
Average Molecular Mass130.185 g/mol
Monoisotopic Mass130.099 g/mol
CAS Registry Number123-92-2
IUPAC Name3-methylbutyl acetate
Traditional Namebanana oil
SMILESCC(C)CCOC(C)=O
InChI IdentifierInChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
InChI KeyMLFHJEHSLIIPHL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-78.5 °C
Boiling PointNot Available
Solubility2 mg/mL at 25 °C
Predicted Properties
PropertyValueSource
Water Solubility2.06 g/LALOGPS
logP2.36ALOGPS
logP1.53ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.84 m³·mol⁻¹ChemAxon
Polarizability15.18 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0006-9000000000-5cec3842741b72d2888bView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00kf-9000000000-b39e66ca9f24f516c159View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-004i-9000000000-25e59405f21ad74bf82dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-712ec54497a1b720e6f4View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-006x-9000000000-8c50c23b8716d739a931View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00dl-9000000000-6eb9d62df8623ee92ac6View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-001i-0900000000-21654613d581d7671bbcView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-fe72c0ec89d09374d63aView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00kf-9000000000-b39e66ca9f24f516c159View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-004i-9000000000-25e59405f21ad74bf82dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-712ec54497a1b720e6f4View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-006x-9000000000-8c50c23b8716d739a931View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00dl-9000000000-6eb9d62df8623ee92ac6View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-001i-0900000000-21654613d581d7671bbcView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-fe72c0ec89d09374d63aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5900000000-38618594a20a626349f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-ed5c80c34661648c5359View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-8371bc765eaa9253dd3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-d2baceb7d855f1c63083View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-a0d1c48d52d2bcc8e9e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-cfa80356b0c95bba654bView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-07a7afc7d858b6cfbcbdView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031528
FooDB IDFDB008132
Phenol Explorer IDNot Available
KNApSAcK IDC00035116
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsoamyl acetate
Chemspider ID29016
ChEBI ID31725
PubChem Compound ID31276
Kegg Compound IDC12296
YMDB IDYMDB00571
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15491859
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25626919
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.