Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2018-05-29 01:24:59 UTC
Primary IDFDB016171
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Isopropyl-3-cyclohexene-1-carboxylic acid
DescriptionIt is used as a food additive
CAS Number56424-87-4
Structure
Thumb
Synonyms
SynonymSource
4-(Propan-2-yl)cyclohex-3-ene-1-carboxylateGenerator
1,2,5,6-Tetrahydrocuminic acidHMDB
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid, 9ciHMDB
FEMA 3731HMDB
p-Menth-3-ene-7-Oic acidHMDB
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid, 9CIdb_source
p-Menth-3-ene-7-oic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility2.76 g/LALOGPS
logP2.58ALOGPS
logP2.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.39 m³·mol⁻¹ChemAxon
Polarizability19.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16O2
IUPAC name4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid
InChI IdentifierInChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)
InChI KeySVVRHSSIDPLFOP-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CCC(CC1)C(O)=O
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
Classification
Description belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0faj-9400000000-bc2e376a04b40bddf120View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-9410000000-c7825a8f3124072cd56dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-7895fd36ceba7fba22f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0g4i-4900000000-cbfe45b44ca00f9b705fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9100000000-500b5e4c28549c44540cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-67b2050e74ed8e34219bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-0900000000-2dc8adfa8057eb4eda3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5900000000-e156563488a4d8116aafView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKOO70-K:KOO70-K
EAFUS ID3627
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference