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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:50 UTC
Update Date2023-02-21 17:20:11 UTC
HMDB IDHMDB0031246
Secondary Accession Numbers
  • HMDB31246
Metabolite Identification
Common Name2-Methylpropyl acetate
Description2-Methylpropyl acetate, also known as acetate d'isobutyle or essigsaeureisobutylester, 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-Methylpropyl acetate is a sweet, apple, and banana tasting compound. 2-Methylpropyl acetate is found, on average, in the highest concentration within red wine and beer. 2-Methylpropyl acetate has also been detected, but not quantified in, several different foods, such as papayas (Carica papaya), muskmelons (Cucumis melo), apples (Malus pumila), asian pears (Pyrus pyrifolia), and fruits. This could make 2-methylpropyl acetate a potential biomarker for the consumption of these foods. 2-Methylpropyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2-Methylpropyl acetate.
Structure
Data?1677000011
Synonyms
ValueSource
2-Methyl-1-propyl acetateChEBI
2-Methylpropyl ethanoateChEBI
Acetate d'isobutyleChEBI
Acetic acid, 2-methylpropyl esterChEBI
Acetic acid, isobutyl esterChEBI
beta-Methylpropyl ethanoateChEBI
EssigsaeureisobutylesterChEBI
I-butyl acetateChEBI
Isobutyl ethanoateChEBI
IsobutylacetatChEBI
IsobutylazetatChEBI
2-Methyl-1-propyl acetic acidGenerator
2-Methylpropyl ethanoic acidGenerator
Acetic acid d'isobutyleGenerator
Acetate, 2-methylpropyl esterGenerator
Acetate, isobutyl esterGenerator
b-Methylpropyl ethanoateGenerator
b-Methylpropyl ethanoic acidGenerator
beta-Methylpropyl ethanoic acidGenerator
Β-methylpropyl ethanoateGenerator
Β-methylpropyl ethanoic acidGenerator
I-butyl acetic acidGenerator
Isobutyl ethanoic acidGenerator
2-Methylpropyl acetic acidGenerator
2-Methyl-1-propanol, acetateHMDB
2-Methylpropyl acetate, 9ciHMDB
beta -Methylpropyl ethanoateHMDB
FEMA 2175HMDB
Isobutyl acetateHMDB
Isobutyl acetate FCCHMDB
Isobutyl acetate, 8ciHMDB
Isobutylester kyseliny octoveHMDB
Isobutyl acetic acidGenerator
IsobutylacetateMeSH
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Name2-methylpropyl acetate
Traditional Nameisobutyl acetate
CAS Registry Number110-19-0
SMILES
CC(C)COC(C)=O
InChI Identifier
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChI KeyGJRQTCIYDGXPES-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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-98.85 °CNot Available
Boiling Point116.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6.3 mg/mL at 25 °CNot Available
LogP1.78Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.71 g/LALOGPS
logP1.74ALOGPS
logP1.17ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.16 m³·mol⁻¹ChemAxon
Polarizability13.11 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]+125.58131661259
DarkChem[M-H]-119.74131661259
DeepCCS[M+H]+129.98930932474
DeepCCS[M-H]-128.0430932474
DeepCCS[M-2H]-163.9930932474
DeepCCS[M+Na]+138.51330932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylpropyl acetateCC(C)COC(C)=O1059.4Standard polar33892256
2-Methylpropyl acetateCC(C)COC(C)=O714.4Standard non polar33892256
2-Methylpropyl acetateCC(C)COC(C)=O779.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-f217b5e6b92235a1dd712017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-25cc25b3ba0651c0ba452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-47909851abe2172156c62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-32ed7cd25a7cd585255a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-497069f05d541433b66e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-49585f528507ace5b3932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate CI-B (Non-derivatized)splash10-014i-1900000000-bb28c34b11812942773d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-ef6ece5c35a5dd154ad52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-f217b5e6b92235a1dd712018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-25cc25b3ba0651c0ba452018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-47909851abe2172156c62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-32ed7cd25a7cd585255a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-497069f05d541433b66e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-49585f528507ace5b3932018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate CI-B (Non-derivatized)splash10-014i-1900000000-bb28c34b11812942773d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-ef6ece5c35a5dd154ad52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-df6cefc23abcd1e804172016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl 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-Methylpropyl acetate 10V, Positive-QTOFsplash10-066r-9700000000-a748f357862b1b9984342016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 20V, Positive-QTOFsplash10-0a4i-9100000000-edefa0d353dff24eb16b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 40V, Positive-QTOFsplash10-0a4i-9000000000-f40694d799cd17a2cec42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 10V, Negative-QTOFsplash10-014i-7900000000-6534ebe4a3a380503d442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 20V, Negative-QTOFsplash10-0aor-9200000000-fd7dc8a883948134a3402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-e0b525315cc093f0fd0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 10V, Positive-QTOFsplash10-0a4i-9000000000-6eb8c377976b6fa47cd12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 20V, Positive-QTOFsplash10-0a4l-9000000000-75ca9d459a88c83adee22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-4531d1e7d918cb3881e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 10V, Negative-QTOFsplash10-0600-9200000000-9d3e1ac44fb825b684742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-e19c8390ed8f55d45a2d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003275
KNApSAcK IDC00050471
Chemspider ID7747
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsobutyl_acetate
METLIN IDNot Available
PubChem Compound8038
PDB IDNot Available
ChEBI ID50569
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013631
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.. .