Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:42 UTC
Primary IDFDB015083
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentyl heptanoate
DescriptionFlavouring ingredient
CAS Number7493-82-5
Structure
Thumb
Synonyms
SynonymSource
Pentyl heptanoic acidGenerator
Amyl enanthateHMDB
Amyl heptanoateHMDB
Amyl heptoateHMDB
Amyl heptylateHMDB
Amyl oenanthateHMDB
FEMA 2073HMDB
Heptanoic acid, pentyl esterHMDB
Pentyl heptanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.7ALOGPS
logP4.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.92 m³·mol⁻¹ChemAxon
Polarizability25.86 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H24O2
IUPAC namepentyl heptanoate
InChI IdentifierInChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
InChI KeyPSQMUBJRXIGVIT-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(=O)OCCCCC
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
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
  • 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 71.95%; H 12.08%; O 15.97%DFC
Melting PointMp -49.5°DFC
Boiling PointBp 245-246°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.85DFC
Refractive Indexn20D 1.4263DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9200000000-c427b25d7c4b53e55413View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9200000000-c427b25d7c4b53e55413View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abl-9400000000-b12eb87e13ee5830dde0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2590000000-6ced888b50f9d15f1a5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ir9-9410000000-e3504f6b9d2996918e50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-fd555c2920e0622d4a61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-1900000000-f9e3f5770a6fffa46b92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-3900000000-a26d000eaae8e683ba8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08g3-9400000000-5639e9acf12b914b1f94View in MoNA
ChemSpider ID55341
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61415
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36225
CRC / DFC (Dictionary of Food Compounds) IDDBM10-W:JYC05-T
EAFUS ID202
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003581
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
ethereal
  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.
unripe banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon
  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