Record Information
Version1.0
Creation date2010-04-08 22:13:09 UTC
Update date2015-07-20 23:39:32 UTC
Primary IDFDB017542
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobornyl propionate
DescriptionFlavouring agent
CAS Number2756-56-1
Structure
Thumb
Synonyms
SynonymSource
Isobornyl propionic acidGenerator
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionateHMDB
1-Aminocyclohexanecarboxylic acidHMDB
exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl propionateHMDB
exo-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl propanoateHMDB
exo-2-Bornyl propionateHMDB
exo-2-Camphanyl propionateHMDB
FEMA 2163HMDB
Iso-bornyl N-propionateHMDB
Isoborneol, propionateHMDB
Isoborneol, propionate (8ci)HMDB
Isobornyl propanoateHMDB
So-bornyl N-propionateHMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl propanoic acidGenerator
Isobornyl propionateMeSH
1-aminocyclohexanecarboxylic Acidbiospider
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl propanoate, exo-biospider
2-Bornyl propionate, exo-biospider
2-Camphanyl propionate, exo-biospider
Exo-1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl propanoateHMDB
Exo-2-bornyl propionateHMDB
Exo-2-camphanyl propionateHMDB
Iso-bornyl n-propionatebiospider
Isoborneol, propionate (8CI)biospider
So-bornyl n-propionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.93ALOGPS
logP3.13ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.09 m³·mol⁻¹ChemAxon
Polarizability24.69 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H22O2
IUPAC name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
InChI IdentifierInChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3
InChI KeyFAFMZORPAAGQFV-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC1CC2CCC1(C)C2(C)C
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.24%; H 10.54%; O 15.21%DFC
Melting PointNot Available
Boiling PointBp 245°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 0.98DFC
Refractive Indexn20D 1.4640DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4m-9300000000-89def25b097fd073ece5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4m-9300000000-89def25b097fd073ece5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-1c56f9471ea28e665edcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-5890000000-df206a1a5091ed50c5e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-4900000000-fe806e183aec1fffa8edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-9700000000-ed9c2b7e5da056f4110eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1590000000-0527bd368a1e0edfa074View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-3920000000-5d5a3e6992ca418983dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmr-3900000000-6bc0fc3fe96beddd309fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a6v-9200000000-3eff12a231110e1251a3View in MoNA
ChemSpider ID80593
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID89306
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38249
CRC / DFC (Dictionary of Food Compounds) IDJPN73-E:KYG83-U
EAFUS ID1852
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID2756-56-1
GoodScent IDrw1021491
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
fruit
  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
turpentine
  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
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine
  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.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender
  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