Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2015-07-20 22:25:44 UTC
Primary IDFDB008749
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentyl 3-methylbutanoate
DescriptionUsed in food flavouring
CAS Number25415-62-7
Structure
Thumb
Synonyms
SynonymSource
1-Pentyl isovaleratebiospider
Amyl isovaleratedb_source
Butanoic acid, 3-methyl-, pentyl esterbiospider
Isovaleric acid, pentyl esterbiospider
Isovaleric acid, pentyl ester (8CI)biospider
N-amyl isovaleratebiospider
Pentyl 3-methylbutanoatedb_source
Pentyl 3-methylbutyratebiospider
Pentyl isovaleratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.64ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.66 m³·mol⁻¹ChemAxon
Polarizability21.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC namepentyl 3-methylbutanoate
InChI IdentifierInChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
InChI KeyInChIKey=QURFFFCYNQXLCU-UHFFFAOYSA-N
Isomeric SMILESCCCCCOC(=O)CC(C)C
Average Molecular Weight172
Monoisotopic Molecular Weight172
Classification
DescriptionThis compound belongs to the class of chemical entities known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointBp11 78-80°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-059f-9100000000-80e4b949d6b2457b120aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9000000000-30b0625b1393f6147016View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-7900000000-8f6bd73c10a7dff9d58cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-a28ed2febd5cb2a1b545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-fd85c25db72540638b6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-8900000000-703680ffb17758e60333View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9500000000-07a7d9743c015769ec0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9100000000-6d02ee46c1e41adb1b77View in MoNA
ChemSpider ID86646
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID95978
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32045
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:DVO96-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001051
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
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference