Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2015-07-20 22:51:40 UTC
Primary IDFDB012551
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl propanoate
DescriptionFlavouring ingredient
CAS Number540-42-1
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-1-propyl propanoatebiospider
2-Methylpropyl propanoatedb_source
2-Methylpropyl propionatebiospider
Cyclopropyl methyl etherbiospider
FEMA 2212db_source
Iso-butyl n-propionatebiospider
Isobutyl ester of propanoic acidbiospider
Isobutyl propanoatebiospider
Isobutyl propionatedb_source
Isobutyl propionate [UN2394] [Flammable liquid]biospider
Propanoic acid, 2-methylpropyl esterbiospider
Propionic acid, isobutyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility3.88 g/LALOGPS
logP2.22ALOGPS
logP1.87ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability15.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O2
IUPAC name2-methylpropyl propanoate
InChI IdentifierInChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyInChIKey=FZXRXKLUIMKDEL-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCC(C)C
Average Molecular Weight130
Monoisotopic Molecular Weight130
Classification
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbo 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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting Point-71.4 oC
Boiling PointBp 137°DFC
Experimental Water Solubility1st ed, v5:826 (1950)]
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd04 0.89DFC
Refractive Indexn20D 1.3975DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-696dd19162629b887c12View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-60240572ee92c5e157f9View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-9000000000-919e44e8bde570c9ba0eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-3034700b4ba8624cd760View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-ea8a99fa44312b7cc64cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-9600000000-3b25b4f09cf40eed9357View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-1c165d9546552ff9f8a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-73b39a61cc8e3c594389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-9800000000-0eec3454d95650ea6d32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9100000000-3ded77d4692fd483785bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-632e1d45ae9563abe080View in MoNA
ChemSpider ID10433
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10895
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34239
CRC / DFC (Dictionary of Food Compounds) IDDFP47-D:HHW69-A
EAFUS ID1879
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020241
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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether
  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.
tutti frutti
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  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