Record Information
Version1.0
Creation date2010-04-08 22:12:11 UTC
Update date2015-07-20 23:24:35 UTC
Primary IDFDB016004
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Acetyl-1,4-dimethyl-1-cyclohexene
DescriptionOccurs in juniper oil. Flavouring ingredient
CAS Number43219-68-7
Structure
Thumb
Synonyms
SynonymSource
1,4-Dimethyl-3-cyclohexenyl methyl ketoneHMDB
1,4-Dimethyl-4-acetyl-1-cyclohexeneHMDB
1,4-Dimethyl-4-acetylcyclohexeneHMDB
1,4-Dimethyl-cyclohex-3-enyl methyl ketoneHMDB
1,4-Dimethyl-laquo deltaraquo -3-tetrahydroacetophenoneHMDB
1,4-Dimethylcyclohex-3-enyl methyl ketoneHMDB
1-(1,4-Dimethyl-3-cyclohexen-1-yl)-ethanoneHMDB
1-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanoneHMDB
1-(1,4-Dimethyl-3-cyclohexenyl)ethanoneHMDB
1-(1,4-Dimethylcyclohex-3-enyl)ethanoneHMDB
FEMA 3449HMDB
1-(1,4-Dimethylcyclohex-3-en-1-yl)ethan-1-oneHMDB
1-(1,4-dimethylcyclohex-3-enyl)ethanonebiospider
1,4-Dimethyl-«delta»-3-tetrahydroacetophenonebiospider
Ethanone, 1-(1,4-dimethyl-3-cyclohexen-1-yl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP2.4ALOGPS
logP2.66ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.3ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.3 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16O
IUPAC name1-(1,4-dimethylcyclohex-3-en-1-yl)ethan-1-one
InChI IdentifierInChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3
InChI KeyBIUSXTISNNLMOR-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1(C)CCC(C)=CC1
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
Classification
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.90%; H 10.59%; O 10.51%DFC
Melting PointNot Available
Boiling PointBp 208-211°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +2.1 (c, 1 in CCl4)DFC
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, Positivesplash10-052f-9500000000-75959f285c5f543a9a9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-08b94ad232a9d9ff4cfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-6900000000-44839a581fede5c45338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9100000000-e4aa420290d603e278f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-9660b5753a8569252584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-973b6ed6f277bddbfdf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-6900000000-56512cbc49d52c14d17dView in MoNA
ChemSpider ID58780
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID65289
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37024
CRC / DFC (Dictionary of Food Compounds) IDKLZ23-G:KLZ23-G
EAFUS ID960
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010978
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036221
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
fruity
  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