Record Information
Version1.0
Creation date2010-04-08 22:13:07 UTC
Update date2018-05-29 01:31:58 UTC
Primary IDFDB017472
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl 2-methylpropanoate
DescriptionIt is used in fruit flavouring. Isopropyl 2-methylpropanoate is found in pineapple.
CAS Number617-50-5
Structure
Thumb
Synonyms
SynonymSource
Propan-2-yl 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
iso-C3H7C(O)OCH(CH3)2biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-96a144d3d14f8c35a508View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a4676182040cc3a8e9d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0076-9000000000-2fb4fb658bb2f0112cf0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-911d66bc383c533aefa3View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00dr-9000000000-fc7b39baeea595e07c10View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5c39f457ab2fbfc2aa2aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-96a144d3d14f8c35a508View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a4676182040cc3a8e9d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0076-9000000000-2fb4fb658bb2f0112cf0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-911d66bc383c533aefa3View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00dr-9000000000-fc7b39baeea595e07c10View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5c39f457ab2fbfc2aa2aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4360b63e611c233ebc93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-8900000000-5810eafd0c2d87cd2195View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9100000000-ce87ba765f3b77ef8f14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-a3d523dbab6fcc6b3327View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-4361f02c46fd814ba42aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7900000000-fa496596a506f82a45bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-a7fbfbeb4aca8837308aView in MoNA
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
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).