Record Information
Version1.0
Creation date2010-04-08 22:13:07 UTC
Update date2019-11-26 03:14:55 UTC
Primary IDFDB017472
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl 2-methylpropanoate
DescriptionIsopropyl 2-methylpropanoate 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). Isopropyl 2-methylpropanoate is a sweet, citrus, and fruity tasting compound. Isopropyl 2-methylpropanoate has been detected, but not quantified in, pineapples (Ananas comosus). This could make isopropyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isopropyl 2-methylpropanoate.
CAS Number617-50-5
Structure
Thumb
Synonyms
SynonymSource
Isopropyl 2-methylpropanoic acidGenerator
1-Methylethyl 2-methylpropanoateHMDB
FEMA 2937HMDB
iso-C3H7C(O)OCH(CH3)2HMDB
Isobutyric acid isopropyl esterHMDB
Isobutyric acid, isopropyl esterHMDB
Isopropyl isobutanoateHMDB
Isopropyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 1-methylethyl esterHMDB
Propan-2-yl 2-methylpropanoic acidGenerator
Isopropyl 2-methylpropanoatedb_source
Isopropyl isobutyrate [UN2406] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility5.99 g/LALOGPS
logP2.16ALOGPS
logP1.94ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O2
IUPAC namepropan-2-yl 2-methylpropanoate
InChI IdentifierInChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
InChI KeyWVRPFQGZHKZCEB-UHFFFAOYSA-N
Isomeric SMILESCC(C)OC(=O)C(C)C
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting PointNot Available
Boiling PointBp 121°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.85DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-96a144d3d14f8c35a508Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a4676182040cc3a8e9d5Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0076-9000000000-2fb4fb658bb2f0112cf0Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-911d66bc383c533aefa3Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-00dr-9000000000-fc7b39baeea595e07c10Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5c39f457ab2fbfc2aa2aSpectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-96a144d3d14f8c35a508Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a4676182040cc3a8e9d5Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0076-9000000000-2fb4fb658bb2f0112cf0Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-911d66bc383c533aefa3Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-00dr-9000000000-fc7b39baeea595e07c10Spectrum
GC-MSIsopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5c39f457ab2fbfc2aa2aSpectrum
Predicted GC-MSIsopropyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-4360b63e611c233ebc93Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-8900000000-5810eafd0c2d87cd2195Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9100000000-ce87ba765f3b77ef8f14Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-a3d523dbab6fcc6b3327Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-4361f02c46fd814ba42aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7900000000-fa496596a506f82a45bcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-a7fbfbeb4aca8837308aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9000000000-19aaf8afa39dd0daf8d8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-0266e46c85bdfaf40014Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-9f6e917b14b35013f948Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-9100000000-ca61662aa868e7e53f3cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9200000000-7e397d55c6474c53378bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3853504edb2fd8d0350fSpectrum
NMRNot Available
ChemSpider ID11547
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12044
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38227
CRC / DFC (Dictionary of Food Compounds) IDCVK55-C:KYB92-X
EAFUS ID1921
Dr. Duke IDISOPROPYL-ISOBUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034041
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pineapple
  1. 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.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  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).