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Showing Compound 4-Acetyl-1,4-dimethyl-1-cyclohexene (FDB016004)

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
Description4-Acetyl-1,4-dimethyl-1-cyclohexene 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. Thus, 4-acetyl-1,4-dimethyl-1-cyclohexene is considered to be an isoprenoid. 4-Acetyl-1,4-dimethyl-1-cyclohexene is a fruity tasting compound. Based on a literature review very few articles have been published on 4-Acetyl-1,4-dimethyl-1-cyclohexene.
CAS Number43219-68-7
Structure
Thumb
MOLSDFPDBSMILESInChI
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-en-1-yl)ethan-1-oneHMDB
1-(1,4-Dimethylcyclohex-3-enyl)ethanoneHMDB
FEMA 3449HMDB
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Acetyl-1,4-dimethyl-1-cyclohexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9500000000-75959f285c5f543a9a9fSpectrum
Predicted GC-MS4-Acetyl-1,4-dimethyl-1-cyclohexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-08b94ad232a9d9ff4cfa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-6900000000-44839a581fede5c453382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9100000000-e4aa420290d603e278f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-9660b5753a85692525842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-973b6ed6f277bddbfdf42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-6900000000-56512cbc49d52c14d17d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-f10145b7f93be88bcb752021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066u-9500000000-c65d42b1960837f425722021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-0bf69753f2a092d266282021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-7b7dbd02a69c0f67b12e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9200000000-9625e02376d61fa1e43c2021-09-24View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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