Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2018-05-28 23:11:30 UTC
Primary IDFDB003275
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl acetate
Description2-Methylpropyl acetate, also known as isobutyl acetate or acetate d'isobutyle, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methylpropyl acetate is a sweet, apple, and banana tasting compound. 2-Methylpropyl acetate has been detected, but not quantified in, several different foods, such as alcoholic beverages, asian pears, cocoa beans, papaya, and pineapples. This could make 2-methylpropyl acetate a potential biomarker for the consumption of these foods.
CAS Number110-19-0
Structure
Thumb
Synonyms
SynonymSource
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
β-methylpropyl ethanoatebiospider
2-Methylpropyl acetate, 9CIdb_source
Beta-methylpropyl ethanoatebiospider
Isobutyl acetate [UN1213] [Flammable liquid]biospider
Isobutyl acetate, 8CIdb_source
β-methylpropyl ethanoateGenerator
β-methylpropyl ethanoic acidGenerator
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2
IUPAC name2-methylpropyl acetate
InChI IdentifierInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChI KeyGJRQTCIYDGXPES-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC(C)=O
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointFp -98.85°DFC
Boiling PointBp 118°DFC
Experimental Water Solubility6.3 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.78HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.87DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f217b5e6b92235a1dd71JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-25cc25b3ba0651c0ba45JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-47909851abe2172156c6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-32ed7cd25a7cd585255aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-497069f05d541433b66eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-49585f528507ace5b393JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1900000000-bb28c34b11812942773dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ef6ece5c35a5dd154ad5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f217b5e6b92235a1dd71JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-25cc25b3ba0651c0ba45JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-47909851abe2172156c6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-32ed7cd25a7cd585255aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-497069f05d541433b66eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-49585f528507ace5b393JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1900000000-bb28c34b11812942773dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ef6ece5c35a5dd154ad5JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-df6cefc23abcd1e80417JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-9700000000-a748f357862b1b998434JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-edefa0d353dff24eb16bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f40694d799cd17a2cec4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-7900000000-6534ebe4a3a380503d44JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9200000000-fd7dc8a883948134a340JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-e0b525315cc093f0fd0cJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7747
ChEMBL IDCHEMBL46999
KEGG Compound IDNot Available
Pubchem Compound ID8038
Pubchem Substance IDNot Available
ChEBI ID50569
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31246
CRC / DFC (Dictionary of Food Compounds) IDCVJ89-K:CVJ99-N
EAFUS ID1854
Dr. Duke IDACETIC-ACID-ISOBUTYL-ESTER|ISOBUTYL-ACETATE|2-METHYLPROPYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID110-19-0
GoodScent IDrw1013631
SuperScent IDNot Available
Wikipedia IDNot Available
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
narcotic35482 A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.DUKE
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
fruit
  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
apple
  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
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.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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).