Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:30 UTC
Primary IDFDB015070
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl (2E)-butenoate
Description2-Methylpropyl (2E)-butenoate, also known as 2-methylpropyl crotonate or crotonic acid, isobutyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylpropyl (2E)-butenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number589-66-2
Structure
Thumb
Synonyms
SynonymSource
2-Methylpropyl (2E)-butenoic acidGenerator
2-Butenoic acid, 2-methylpropyl esterHMDB
2-Methylpropyl 2-butenoateHMDB
2-Methylpropyl 2E-butenoateHMDB
2-Methylpropyl crotonateHMDB
Crotonic acid, isobutyl esterHMDB
FEMA 3432HMDB
Isobutyl (2E)-2-butenoateHMDB
Isobutyl 2-butenoateHMDB
Isobutyl crotonateHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.77 g/LALOGPS
logP2.68ALOGPS
logP2.54ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.48 m³·mol⁻¹ChemAxon
Polarizability15.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O2
IUPAC name2-methylpropyl (2Z)-but-2-enoate
InChI IdentifierInChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-
InChI KeyXDOWKOALJBOBBL-PLNGDYQASA-N
Isomeric SMILESC\C=C/C(=O)OCC(C)C
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.57%; H 9.92%; O 22.50%DFC
Melting PointNot Available
Boiling PointBp 171°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.89DFC
Refractive Indexn20D 1.4291DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-9000000000-f34002b678d4360a3611JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-9600000000-97c88bed6a902382cea5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-035856a505d3d3967256JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ccc8acf56e373fb076deJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-9800000000-a8f657ecb7224f683493JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014u-9100000000-2b7f8ad9b20f8f8bc375JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9000000000-ea477f84b21b556f49f1JSpectraViewer
ChemSpider ID4940516
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435824
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36212
CRC / DFC (Dictionary of Food Compounds) IDCVK79-M:JYB49-E
EAFUS ID1861
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027631
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  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.
rummy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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