Record Information
Version1.0
Creation date2010-04-08 22:13:09 UTC
Update date2018-05-28 19:42:17 UTC
Primary IDFDB017541
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobornyl formate
DescriptionFlavouring agent
CAS Number7492-41-3
Structure
Thumb
Synonyms
SynonymSource
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl formic acidGenerator
1,7,7-Trimethyl-formateendo-bicyclo(2.2.1)heptan-2-olHMDB
1,7,7-Trimethyl-formateendo-bicyclo[2.2.1]heptan-2-olHMDB
2-Camphanyl formateHMDB
Borneol, formateHMDB
Bornyl methanoateHMDB
endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl formateHMDB
endo-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl formateHMDB
endo-2-Bornanyl formateHMDB
EndoisobornylformateHMDB
FEMA 2161HMDB
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl formate, exo-biospider
2-Bornyl formate, exo-biospider
2-Camphanyl formate, exo-biospider
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, formate, exo-biospider
Endo-1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl formateHMDB
Endo-2-bornanyl formateHMDB
exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl formatebiospider
FEMA 2162db_source
Isoborneol, formatebiospider
Isobornyl formatedb_source
Isobornyl methanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.34ALOGPS
logP2.38ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.98 m³·mol⁻¹ChemAxon
Polarizability20.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H18O2
IUPAC name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate
InChI IdentifierInChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3
InChI KeyRDWUNORUTVEHJF-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CCC1(C)C(C2)OC=O
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
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
  • 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 72.49%; H 9.95%; O 17.56%DFC
Melting PointNot Available
Boiling PointBp20 110°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd18 1DFC
Refractive Indexn20D 1.4717DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000e-9200000000-d1791aee594f58514eeeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000g-9200000000-3baa4e7ab69aa5ef4391View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000e-9200000000-d1791aee594f58514eeeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000g-9200000000-3baa4e7ab69aa5ef4391View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-bd0e1fcd6db7ebef647cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-fc0a4d888bcd3a6b1d8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-0900000000-05a99c393b6e6b7ab1d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-6900000000-461d2b1acc0cec38666dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-22cbf205b201aed0a8b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-2214f3822c8cc06807d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-8900000000-a587e24d34df1fc687a4View in MoNA
ChemSpider ID452382
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID518472
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38245
CRC / DFC (Dictionary of Food Compounds) IDJPN73-E:KYG82-T
EAFUS ID1848
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID1200-67-5
GoodScent IDrw1020911
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
green
  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
earth
  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
camphor
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medical
  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