Record Information
Version1.0
Creation date2010-04-08 22:11:44 UTC
Update date2015-07-20 23:16:07 UTC
Primary IDFDB015267
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenylpropyl isovalerate
Description3-Phenylpropyl isovalerate, also known as 3-phenylpropyl-β-methylbutyrate or fema 2899, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-Phenylpropyl isovalerate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number5452-07-3
Structure
Thumb
Synonyms
SynonymSource
3-Phenylpropyl isovaleric acidGenerator
3-Phenylpropyl isopentanoateHMDB
3-Phenylpropyl-β-methylbutyrateHMDB
FEMA 2899HMDB
Hydrocinnamyl isovalerateHMDB
MellerilHMDB
3-Phenylpropyl 3-methylbutanoic acidGenerator
(+-)-thioridazinebiospider
3-Phenylpropyl isovaleratedb_source
DL-thioridazinebiospider
Mallorolbiospider
Mallorylbiospider
Melerilbiospider
Mellarilbiospider
Mellaril (*hydrochloride*)biospider
Mellaril-sbiospider
Mellaril-s (TN)biospider
Melleretsbiospider
Mellerettebiospider
Mellerettenbiospider
Melleril (liquid)biospider
Mellerylbiospider
Sonapaxbiospider
Thioridazinbiospider
Thioridazinebiospider
Thioridazine (usp/inn)biospider
Thioridazine [usan:inn:ban]biospider
Thioridazine chloridebiospider
Thioridazine HCLbiospider
Thioridazine hydrochloridebiospider
Thioridazine prolongatumbiospider
Thioridazinumbiospider
Thioxidazinebiospider
Thoridazine hydrochloridebiospider
Tioridazinabiospider
TRZbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0074 g/LALOGPS
logP4.04ALOGPS
logP3.81ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.16 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H20O2
IUPAC name3-phenylpropyl 3-methylbutanoate
InChI IdentifierInChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
InChI KeyLBNFCOMOXOWXCD-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OCCCC1=CC=CC=C1
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
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
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 76.33%; H 9.15%; O 14.52%DFC
Melting PointNot Available
Boiling PointBp 280°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKa9.5
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Phenylpropyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-014i-8900000000-bd7f39a5199a6656fcc4Spectrum
GC-MS3-Phenylpropyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-014i-8900000000-bd7f39a5199a6656fcc4Spectrum
Predicted GC-MS3-Phenylpropyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9300000000-093393e9c8c081f57977Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6590000000-93405386b4e082722a6aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9500000000-1c8b2ca8628e7e084f78Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-5171d6a5ab4c055f4442Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-7490000000-e978a42eac52049b3bb1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-100r-9810000000-c98b1a4ef467439e1071Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9300000000-88e2c7e9efc1686966d7Spectrum
NMRNot Available
ChemSpider ID56340
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62578
Pubchem Substance IDNot Available
ChEBI ID9566
Phenol-Explorer IDNot Available
DrugBank IDDB00679
HMDB IDHMDB36389
CRC / DFC (Dictionary of Food Compounds) IDHDZ15-U:JYY38-L
EAFUS ID3028
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032901
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
strawberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum
  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