Record Information
Version1.0
Creation date2010-04-08 22:13:09 UTC
Update date2015-07-20 23:39:29 UTC
Primary IDFDB017538
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBornyl butyrate
DescriptionBornyl butyrate, also known as fema 3907, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Bornyl butyrate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number13109-70-1
Structure
Thumb
Synonyms
SynonymSource
Bornyl butyric acidGenerator
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl butyrateHMDB
Borneol, butyrateHMDB
Bornyl butanoateHMDB
Bornyl ester OF N-butanoic acidHMDB
Butyric acid, 2-bornyl esterHMDB
Butyric acid, 2-bornyl ester (8ci)HMDB
endo-Bornyl butyrateHMDB
FEMA 3907HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butanoic acidGenerator
Bornyl butyratedb_source
Bornyl ester of n-butanoic acidbiospider
Butyric acid, 2-bornyl ester (8CI)biospider
Endo-bornyl butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP4.35ALOGPS
logP3.58ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.69 m³·mol⁻¹ChemAxon
Polarizability26.51 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H24O2
IUPAC name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl butanoate
InChI IdentifierInChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3
InChI KeyVIPNQHBVIDJXJE-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OC1CC2CCC1(C)C2(C)C
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 74.95%; H 10.78%; O 14.26%DFC
Melting PointNot Available
Boiling PointBp22 141-143°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd18 0.97DFC
Refractive Indexn18D 1.4638DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9400000000-55433f9b19266384724cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9300000000-da808414063397acc563View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9400000000-55433f9b19266384724cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9300000000-da808414063397acc563View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5910000000-3c3b593f3075f8e1b7b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4790000000-0406694c85bfa82db746View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05br-5910000000-05e78a5fcb09968b39bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ms6-9700000000-ba0dcc75908e6bd041aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2590000000-60f4ffc8988e84ce7d88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4930000000-1e6761193e446076e512View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ukl-3900000000-7ef58efbd20213198113View in MoNA
ChemSpider ID88370
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID97897
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38246
CRC / DFC (Dictionary of Food Compounds) IDJPN73-E:KYG78-W
EAFUS ID358
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID13109-70-1
GoodScent IDrw1012621
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
herb
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
wood
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herbal
  1. 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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference