Record Information
Version1.0
Creation date2010-04-08 22:05:13 UTC
Update date2015-07-20 21:43:03 UTC
Primary IDFDB002076
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLimonene aldehyde
DescriptionLimonene aldehyde 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. Limonene aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number6784-13-0
Structure
Thumb
Synonyms
SynonymSource
3-(4-Methylcyclohex-3-en-1-yl)butyraldehydeHMDB
b,4-Dimethyl-3-cyclohexene-1-propanal, 9ciHMDB
beta,4-Dimethyl-3-cyclohexene-1-propanalHMDB
beta,4-Dimethylcyclohex-3-ene-1-propan-1-alHMDB
3-Cyclohexene-1-propanal, beta,4-dimethyl-biospider
b,4-Dimethyl-3-cyclohexene-1-propanal, 9CIdb_source
Limonene aldehydedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP3.24ALOGPS
logP2.53ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.04 m³·mol⁻¹ChemAxon
Polarizability20.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H18O
IUPAC name3-(4-methylcyclohex-3-en-1-yl)butanal
InChI IdentifierInChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3
InChI KeyVJYFMQREUJXCQV-UHFFFAOYSA-N
Isomeric SMILESCC(CC=O)C1CCC(C)=CC1
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
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
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fdk-9500000000-69a867fd6c408e7c57fdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-f433c79dade3094b930eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bd-9800000000-4076bab6feff3497204cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9200000000-970d95e38947942794f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-ad94616460c8ab2c7fd1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-70a701941da61f320c56JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-c49adc9fccc73d9ea866JSpectraViewer
ChemSpider ID99569
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID110923
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30252
CRC / DFC (Dictionary of Food Compounds) IDCDX76-A:CDX76-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021471
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sandalwood
  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