Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2015-07-21 06:45:09 UTC
Primary IDFDB020374
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl butyrate
DescriptionFruit flavouring ingredient
CAS Number2051-78-7
Structure
Thumb
Synonyms
SynonymSource
2-Propen-1-yl butanoatebiospider
2-propenyl butanoatebiospider
Allocoprbiospider
Allyl butanoatebiospider
Allyl butyratedb_source
Allyl n-butyratebiospider
Allylester kyseliny maselnebiospider
Butanoic acid, 2-propen-1-yl esterbiospider
Butanoic acid, 2-propenyl esterbiospider
Butyric acid, allyl esterbiospider
FEMA 2021db_source
Vinyl carbinyl butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility7.87 g/LALOGPS
logP2.11ALOGPS
logP1.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.8 m³·mol⁻¹ChemAxon
Polarizability14.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O2
IUPAC nameprop-2-en-1-yl butanoate
InChI IdentifierInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InChI KeyInChIKey=RMZIOVJHUJAAEY-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCC=C
Average Molecular Weight128
Monoisotopic Molecular Weight128
Classification
DescriptionThis compound 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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 65.60%; H 9.44%; O 24.97%DFC
Melting Point-80 oC
Boiling PointBp15 44-45°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.9DFC
Refractive Indexn20D 1.4158DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-ee6807536ae28fb882aaView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-bc6538db08906d425ba7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5900000000-cf326f475ca4e8b0d9b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fu-9200000000-ef4973c69c52e699becfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c26621292a89ec2c457cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-9700000000-d657169c13220bbe48beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-8f79ec6b016f2a7ba620View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9000000000-ab73cbb295557588c333View in MoNA
ChemSpider ID15490
ChEMBL IDCHEMBL2229584
KEGG Compound IDNot Available
Pubchem Compound ID16324
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40591
CRC / DFC (Dictionary of Food Compounds) IDHCX15-D:MRK80-K
EAFUS ID95
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017881
SuperScent ID16324
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
apricot
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peach
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference