Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:13:09 UTC
Update date2015-07-20 23:39:29 UTC
Primary IDFDB017539
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBornyl valerate
DescriptionFlavouring agent
CAS Number7549-41-9
Structure
Thumb
Synonyms
SynonymSource
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl pentanoic acidGenerator
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoateHMDB
2-Bornyl esterendo-valeric acidHMDB
2-Bornyl valerateHMDB
alpha -Terpinyl ester OF N-pentanoic acidHMDB
Bornyl ester OF N-pentanoic acidHMDB
Bornyl pentanoateHMDB
Bornyl valerianateHMDB
endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl pentanoateHMDB
endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl valerateHMDB
endo-2-Camphanyl valerateHMDB
FEMA 2164HMDB
α-terpinyl ester of n-pentanoic acidbiospider
1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl pentanoate, endo-biospider
2-Camphanyl valerate, endo-biospider
Bornyl ester of n-pentanoic acidbiospider
Bornyl valeratedb_source
Endo-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl pentanoateHMDB
Endo-2-camphanyl valerateHMDB
Valeric acid, 2-bornyl ester, endo-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0084 g/LALOGPS
logP4.81ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.29 m³·mol⁻¹ChemAxon
Polarizability28.85 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H26O2
IUPAC name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl pentanoate
InChI IdentifierInChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3
InChI KeyILUAVCBOWYHFAI-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)OC1CC2CCC1(C)C2(C)C
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
Classification
Description belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Bornane monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.58%; H 10.99%; O 13.42%DFC
Melting PointNot Available
Boiling PointBp 249°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 Indexn20D 1.4615DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4u-9200000000-860b3b7bc0b14cb28ea4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4u-9200000000-860b3b7bc0b14cb28ea4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5910000000-a351fdbfb024cf88d501View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4790000000-22948784376a4e7e92d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-6910000000-211661518b898a26bfbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9600000000-7cedd74962899cf72cf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1590000000-ebb9b721c134c515db54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2920000000-19a195ff10597ef29dceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ukl-3900000000-ee480da26110359b9713View in MoNA
ChemSpider ID99452
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID110801
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38247
CRC / DFC (Dictionary of Food Compounds) IDJPN73-E:KYG79-X
EAFUS ID361
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006861
SuperScent ID61418
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
vanilla
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oak
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sawdust
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
seedy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor
  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