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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:16:00 UTC
Update Date2023-02-21 17:25:33 UTC
HMDB IDHMDB0037024
Secondary Accession Numbers
  • HMDB37024
Metabolite Identification
Common 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.
Structure
Data?1677000333
Synonyms
ValueSource
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
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1-(1,4-dimethylcyclohex-3-en-1-yl)ethan-1-one
Traditional Name1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone
CAS Registry Number43219-68-7
SMILES
CC(=O)C1(C)CCC(C)=CC1
InChI Identifier
InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3
InChI KeyBIUSXTISNNLMOR-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point208.00 to 211.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility289.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.558 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.23731661259
DarkChem[M-H]-131.63431661259
DeepCCS[M+H]+139.31830932474
DeepCCS[M-H]-136.47230932474
DeepCCS[M-2H]-172.99430932474
DeepCCS[M+Na]+148.53230932474
AllCCS[M+H]+132.232859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Acetyl-1,4-dimethyl-1-cyclohexeneCC(=O)C1(C)CCC(C)=CC11563.0Standard polar33892256
4-Acetyl-1,4-dimethyl-1-cyclohexeneCC(=O)C1(C)CCC(C)=CC11147.8Standard non polar33892256
4-Acetyl-1,4-dimethyl-1-cyclohexeneCC(=O)C1(C)CCC(C)=CC11171.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Acetyl-1,4-dimethyl-1-cyclohexene,1TMS,isomer #1C=C(O[Si](C)(C)C)C1(C)CC=C(C)CC11273.6Semi standard non polar33892256
4-Acetyl-1,4-dimethyl-1-cyclohexene,1TMS,isomer #1C=C(O[Si](C)(C)C)C1(C)CC=C(C)CC11327.2Standard non polar33892256
4-Acetyl-1,4-dimethyl-1-cyclohexene,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC=C(C)CC11528.4Semi standard non polar33892256
4-Acetyl-1,4-dimethyl-1-cyclohexene,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC=C(C)CC11507.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9500000000-75959f285c5f543a9a9f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 10V, Positive-QTOFsplash10-0udi-0900000000-08b94ad232a9d9ff4cfa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 20V, Positive-QTOFsplash10-0udi-6900000000-44839a581fede5c453382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 40V, Positive-QTOFsplash10-0zfr-9100000000-e4aa420290d603e278f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 10V, Negative-QTOFsplash10-0udi-0900000000-9660b5753a85692525842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 20V, Negative-QTOFsplash10-0udi-0900000000-973b6ed6f277bddbfdf42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 40V, Negative-QTOFsplash10-052u-6900000000-56512cbc49d52c14d17d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 10V, Positive-QTOFsplash10-0a4i-2900000000-f10145b7f93be88bcb752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 20V, Positive-QTOFsplash10-066u-9500000000-c65d42b1960837f425722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 40V, Positive-QTOFsplash10-0006-9100000000-0bf69753f2a092d266282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 20V, Negative-QTOFsplash10-0udi-2900000000-7b7dbd02a69c0f67b12e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-1,4-dimethyl-1-cyclohexene 40V, Negative-QTOFsplash10-0f6x-9200000000-9625e02376d61fa1e43c2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016004
KNApSAcK IDC00010978
Chemspider ID58780
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65289
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036221
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .