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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:57:38 UTC
Update Date2019-07-23 06:15:21 UTC
HMDB IDHMDB0034166
Secondary Accession Numbers
  • HMDB34166
Metabolite Identification
Common Name2-Methylbutyl acetate
Description2-Methylbutyl acetate is found in allspice. 2-Methylbutyl acetate is present in apple juice, flavouring ingredient.
Structure
Data?1563862521
Synonyms
ValueSource
2-Methyl-1-butanol acetateChEBI
2-Methyl-1-butyl acetateChEBI
2-Methylbutanol acetateChEBI
Acetic acid 2-methylbutyl esterChEBI
2-Methyl-1-butanol acetic acidGenerator
2-Methylbutyl acetic acidGenerator
2-Methyl-1-butyl acetic acidGenerator
2-Methylbutanol acetic acidGenerator
Acetate 2-methylbutyl esterGenerator
1-Butanol, 2-methyl-, 1-acetateHMDB
1-Butanol, 2-methyl-, acetateHMDB
2-Methybutyl acetateHMDB
Active amyl acetateHMDB
FEMA 3644HMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Name2-methylbutyl acetate
Traditional Nameβ-methylbutyl acetate
CAS Registry Number624-41-9
SMILES
CCC(C)COC(C)=O
InChI Identifier
InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
InChI KeyXHIUFYZDQBSEMF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetate salts
Alternative Parents
Substituents
  • Acetate salt
  • Carboxylic acid ester
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.09 g/LALOGPS
logP2.41ALOGPS
logP1.61ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.76 m³·mol⁻¹ChemAxon
Polarizability15.07 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9000000000-70537381f9b0ad10b7a5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0089-9700000000-a9280574afed72a04790JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-50be518221d7caa37882JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-bc55daf3c587018af8ceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-b56e0dc4f031feca23fdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9300000000-00ad66d3484ccab9d5abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-9ecec308ebf4c627b285JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012452
KNApSAcK IDC00035483
Chemspider ID11709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12209
PDB IDNot Available
ChEBI ID50585
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .