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Showing Compound 4-Isopropyl-3-cyclohexene-1-carboxylic acid (FDB016171)

Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2025-11-19 01:45:03 UTC
Primary IDFDB016171
Secondary Accession Numbers
  • FDB016199
Chemical Information
FooDB Name4-Isopropyl-3-cyclohexene-1-carboxylic acid
Description4-Isopropyl-3-cyclohexene-1-carboxylic acid 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. Based on a literature review a significant number of articles have been published on 4-Isopropyl-3-cyclohexene-1-carboxylic acid.
CAS Number56424-87-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
4-Isopropyl-3-cyclohexene-1-carboxylateGenerator
1,2,5,6-Tetrahydrocuminic acidHMDB, MeSH
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid, 9ciHMDB
FEMA 3731HMDB
P-Menth-3-ene-7-Oic acidHMDB
4-(Propan-2-yl)cyclohex-3-ene-1-carboxylateGenerator
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Isopropyl-3-cyclohexene-1-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0faj-9400000000-bc2e376a04b40bddf120Spectrum
Predicted GC-MS4-Isopropyl-3-cyclohexene-1-carboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g0-9410000000-c7825a8f3124072cd56dSpectrum
Predicted GC-MS4-Isopropyl-3-cyclohexene-1-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Isopropyl-3-cyclohexene-1-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-7895fd36ceba7fba22f12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0g4i-4900000000-cbfe45b44ca00f9b705f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9100000000-500b5e4c28549c44540c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-67b2050e74ed8e34219b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-0900000000-2dc8adfa8057eb4eda3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5900000000-e156563488a4d8116aaf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-010r-9800000000-4ed7612d9268d13884442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9300000000-2a1c21967603c71a67b32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-5f1fe1f7b2602f4409582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-cb7592114e600c180aec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-0900000000-492acc54af80498647322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dl-9500000000-7c93c8d9ad895e58040a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID55952
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62117
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0037175
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
Food Biomarker OntologyNot Available
VMH 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