Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2015-07-20 22:18:57 UTC
Primary IDFDB008132
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopentyl acetate
DescriptionPresent in many fruit aromas, esp. banana. 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.
CAS Number123-92-2
Structure
Thumb
Synonyms
SynonymSource
1-Butanol, 3-methyl-, 1-acetatebiospider
1-Butanol, 3-methyl-, acetatebiospider
3-Methyl butyl ester acetic acidbiospider
3-Methyl-1-butanol acetatebiospider
3-Methyl-1-butanol acetic acidGenerator
3-Methyl-1-butanol, acetatebiospider
3-Methyl-1-butanyl acetatebiospider
3-Methyl-1-butyl acetatebiospider
3-Methyl-1-butyl acetic acidGenerator
3-Methyl-but-1-yl acetateChEBI
3-Methyl-but-1-yl acetic acidGenerator
3-Methylbutyl acetatebiospider
3-Methylbutyl ethanoatebiospider
3-Methylbutyl ethanoic acidGenerator
Acetate d'isoamyleChEBI
Acetate d'isopentyleChEBI
Acetate de 3-methylbutyleChEBI
Acetate, 3-methylbutyl esterGenerator
Acetate, isopentyl esterGenerator
Acetic acid d'isoamyleGenerator
Acetic acid d'isopentyleGenerator
Acetic acid de 3-methylbutyleGenerator
Acetic acid, 3-methylbutyl esterChEBI
Acetic acid, isopentyl esterChEBI
Amylacetic esterChEBI
b-Methyl butyl acetateGenerator
b-Methyl butyl acetic acidGenerator
beta-Methyl butyl acetateChEBI
beta-Methyl butyl acetic acidGenerator
CH3C(O)O(CH2)2CH(CH3)2ChEBI
FEMA 2055db_source
I-Amyl acetateChEBI
I-amyl acetic acidGenerator
Isoamyl acetateChEBI
Isoamyl acetic acidGenerator
Isoamyl acetatedb_source
Isoamyl ethanoatebiospider
Isoamyl ethanoic acidGenerator
IsoamylacetatChEBI
IsoamylazetatChEBI
Isopentyl acetatedb_source
Isopentyl acetic acidGenerator
Isopentyl ethanoatebiospider
Isopentyl ethanoic acidGenerator
β-methyl butyl acetateGenerator
β-methyl butyl acetic acidGenerator
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
Polarizability15.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O2
IUPAC name3-methylbutyl acetate
InChI IdentifierInChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
InChI KeyInChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC(C)=O
Average Molecular Weight130
Monoisotopic Molecular Weight130
Classification
DescriptionThis compound belongs to the class of chemical entities 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).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting Point-78.5 oC
Boiling PointBp 142°DFC
Experimental Water Solubility2 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP2.25DAYLIGHT (2003)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd154 0.88DFC
Refractive Indexn18D 1.4017DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-b39e66ca9f24f516c159View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-25e59405f21ad74bf82dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-712ec54497a1b720e6f4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-8c50c23b8716d739a931View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-6eb9d62df8623ee92ac6View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-0900000000-21654613d581d7671bbcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fe72c0ec89d09374d63aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5cec3842741b72d2888bView 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 AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID29016
ChEMBL IDCHEMBL42013
KEGG Compound IDC12296
Pubchem Compound ID31276
Pubchem Substance IDNot Available
ChEBI ID31725
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31528
CRC / DFC (Dictionary of Food Compounds) IDDCL40-H:DCL41-I
EAFUS ID1823
Dr. Duke ID3-METHYL-BUTYL-ACETATE|ISOAMYL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00035116
HET IDNot Available
Flavornet ID123-92-2
GoodScent IDrw1006711
SuperScent IDNot Available
Wikipedia IDIsopentyl_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
irritantDUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
banana
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).