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Showing Compound Ethyl 2-methylpropanoate (FDB003278)

Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2019-11-26 02:58:47 UTC
Primary IDFDB003278
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 2-methylpropanoate
DescriptionEthyl 2-methylpropanoate, also known as ethyl 2,2-dimethylacetate or isobutyric acid ethyl ester, 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). Ethyl 2-methylpropanoate is a sweet, alcoholic, and ethereal tasting compound. Ethyl 2-methylpropanoate is found, on average, in the highest concentration within red wine. Ethyl 2-methylpropanoate has also been detected, but not quantified in, several different foods, such as pineapples (Ananas comosus), apples (Malus pumila), alcoholic beverages, evergreen blackberries (Rubus laciniatus), and fruits. This could make ethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 2-methylpropanoate.
CAS Number97-62-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Ethyl 2,2-dimethylacetateChEBI
Isobutyric acid ethyl esterChEBI
Ethyl 2,2-dimethylacetic acidGenerator
Isobutyrate ethyl esterGenerator
Ethyl 2-methylpropanoic acidGenerator
Ethyl 2-methylpropanoate, 9ciHMDB
Ethyl 2-methylpropionateHMDB
Ethyl ester OF 2-methyl-propanoic acidHMDB
Ethyl isobutanoateHMDB
Ethyl isobutyrateHMDB
Ethyl-2-methylproanoateHMDB
EthylisobutyrateHMDB
EthylmethylpropanoateHMDB
FEMA 2428HMDB
Isobutyric acid, ethyl esterHMDB
Propanoic acid, 2-methyl-, ethyl esterHMDB
Propionic acid, 2-methyl-, ethyl esterHMDB
Ethyl 2-methylpropanoateMeSH
Ethyl 2-methylpropanoate, 9CIdb_source
Ethyl ester of 2-methyl-propanoic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility13.6 g/LALOGPS
logP1.72ALOGPS
logP1.52ChemAxon
logS-0.93ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.36 m³·mol⁻¹ChemAxon
Polarizability13.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O2
IUPAC nameethyl 2-methylpropanoate
InChI IdentifierInChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
InChI KeyWDAXFOBOLVPGLV-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C(C)C
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 Point-88.2 oC
Boiling PointBp 110°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f3988eecc5f86a2f81e5Spectrum
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-cda38c45f8e8f3e49d4fSpectrum
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-16a5b597c42a23d7f22bSpectrum
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-002f-9000000000-a2cde32043924be5f69dSpectrum
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f3988eecc5f86a2f81e5Spectrum
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-cda38c45f8e8f3e49d4fSpectrum
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-16a5b597c42a23d7f22bSpectrum
GC-MSEthyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-002f-9000000000-a2cde32043924be5f69dSpectrum
Predicted GC-MSEthyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-78006c6c9d7cc2f64b40Spectrum
Predicted GC-MSEthyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-b497e527a00dd10ccf602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xu-9200000000-15b9cf1d24ca63e9478b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-487b56262921939df2402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-fa1705aa5e16f68916592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9600000000-ccf9216bb7c78dde21d12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9000000000-5f89823d58cd88cdbaf62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9100000000-9adcf5fbf8874986b60c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-9200000000-24df36816c44949c3b3b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-0a440708e26c224768c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-e18148c70c476d4485382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-dee9505deb846ba46f5b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a56976d42756d59af7472021-09-22View Spectrum
NMRNot Available
ChemSpider ID7065
ChEMBL IDCHEMBL295870
KEGG Compound IDNot Available
Pubchem Compound ID7342
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31248
CRC / DFC (Dictionary of Food Compounds) IDCVK55-C:CVK57-E
EAFUS ID1237
Dr. Duke IDETHYL-2-METHYL-PROPIONATE|ETHYL-ISOBUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID97-62-1
GoodScent IDrw1000751
SuperScent ID7342
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
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
irritantDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  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.
rubber
  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
strawberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
ethereal
  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.
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fusel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rummy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).