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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:57:38 UTC
Update Date2023-02-21 17:23:58 UTC
HMDB IDHMDB0034166
Secondary Accession Numbers
  • HMDB34166
Metabolite Identification
Common Name2-Methylbutyl acetate
Description2-Methylbutyl acetate, also known as active amyl acetate or fema 3644, 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). 2-Methylbutyl acetate is a sweet, banana, and fruit tasting compound. 2-methylbutyl acetate is found, on average, in the highest concentration in allspices. 2-methylbutyl acetate has also been detected, but not quantified, in figs and pomes. This could make 2-methylbutyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-methylbutan-1-ol.
Structure
Data?1677000238
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-Methyl-1-butyl acetic acidGenerator
2-Methylbutanol acetic acidGenerator
Acetate 2-methylbutyl esterGenerator
2-Methylbutyl acetic acidGenerator
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
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
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point138.00 °C. @ 741.00 mm HgThe Good Scents Company Information System
Water Solubility1070 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.158 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.04931661259
DarkChem[M-H]-126.12431661259
DeepCCS[M+H]+132.41430932474
DeepCCS[M-H]-130.10430932474
DeepCCS[M-2H]-166.35330932474
DeepCCS[M+Na]+141.07230932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylbutyl acetateCCC(C)COC(C)=O1172.8Standard polar33892256
2-Methylbutyl acetateCCC(C)COC(C)=O856.4Standard non polar33892256
2-Methylbutyl acetateCCC(C)COC(C)=O893.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbutyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9000000000-70537381f9b0ad10b7a52016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbutyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 10V, Positive-QTOFsplash10-0089-9700000000-a9280574afed72a047902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 20V, Positive-QTOFsplash10-00di-9100000000-50be518221d7caa378822015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 40V, Positive-QTOFsplash10-0ab9-9000000000-bc55daf3c587018af8ce2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 10V, Negative-QTOFsplash10-004i-7900000000-b56e0dc4f031feca23fd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 20V, Negative-QTOFsplash10-0a6r-9300000000-00ad66d3484ccab9d5ab2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-9ecec308ebf4c627b2852015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-ecf0e9c1afa94339db532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-71398dfbdd0bca1816e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 10V, Positive-QTOFsplash10-00dl-9000000000-9f562798a02e9218c6732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 20V, Positive-QTOFsplash10-0596-9000000000-45b6d52dacf707ab5ab32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-e966392af157bbc6b8c02021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008041
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.. .