Record Information
Version1.0
Creation date2010-04-08 22:09:40 UTC
Update date2018-05-28 22:51:49 UTC
Primary IDFDB011472
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Acetyl-1-methylcyclohexene
DescriptionFlavouring ingredient. Isolated from the famine food Santalum album (sandalwood). 4-Acetyl-1-methylcyclohexene is found in cereals and cereal products.
CAS Number6090-09-1
Structure
Thumb
Synonyms
SynonymSource
1',2',3',6'-Tetrahydro-4'-methylacetophenoneHMDB
1-(4-Methyl-3-cyclohexen-1-yl)-ethanoneHMDB
1-(4-Methyl-3-cyclohexen-1-yl)ethanoneHMDB
1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 9ciHMDB
1-Methyl-4-acetylcyclohex-1-eneHMDB
1H-Indole-3-ethanamine, N,N-diethyl- (9ci)HMDB
3-(2-(Diethylamino)ethyl)-indoleHMDB
3-(2-Diethylaminoethyl)indoleHMDB
4-Acetyl-1-methyl-1-cyclohexeneHMDB
4-Acetyl-1-methylcyclohex-1-eneHMDB
Cyclohexene, 1-methyl-4-acetylHMDB
Cyclohexene, 4-acetyl-1-methylHMDB
D.e.t.HMDB
DETHMDB
DiethyltryptamineHMDB
N,N-Diethyl-1H-indole-3-ethanamineHMDB
N,N-Diethyl-2-(1H-indol-3-yl)ethanamineHMDB
N,N-DiethyltryptamineHMDB
Tetrahydro-p-acetyltolueneHMDB
AMCH CPDHMDB
4-Acetyl-1-methylcyclohexeneMeSH
1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 9CIdb_source
1-methyl-4-acetylcyclohex-1-enebiospider
1H-Indole-3-ethanamine, N,N-diethyl-biospider
1H-Indole-3-ethanamine, N,N-diethyl- (9CI)biospider
4-acetyl-1-methylcyclohex-1-enebiospider
Ethanone, 1-(4-methyl-3-cyclohexen-1-yl)-biospider
Indole, 3-(2-(diethylamino)ethyl)-biospider
N,N-diethyl-2-(1H-indol-3-yl)ethanaminebiospider
N,n-diethyltryptaminebiospider
Predicted Properties
PropertyValueSource
Water Solubility2.4 g/LALOGPS
logP2.3ALOGPS
logP2.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.43ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.8 m³·mol⁻¹ChemAxon
Polarizability16.26 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H14O
IUPAC name1-(4-methylcyclohex-3-en-1-yl)ethan-1-one
InChI IdentifierInChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3
InChI KeyHOBBEYSRFFJETF-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1CCC(C)=CC1
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.21%; H 10.21%; O 11.58%DFC
Melting PointNot Available
Boiling PointBp 205-206°DFC
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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000g-9200000000-c7a992e3f2edf78ecf36View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000g-9200000000-c7a992e3f2edf78ecf36View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9100000000-1f8cc5f10f998a5a80c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-40a5e31d03941b9352d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9800000000-7411bb0d1faa37c7c2ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-dcd30aea4d4a02bde400View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-896a39d66c8f7aed574aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-09b676a36f17434b8340View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-010a-9500000000-95265caeeacb9a18e0ccView in MoNA
ChemSpider ID83972
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID93019
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01460
HMDB IDHMDB33434
CRC / DFC (Dictionary of Food Compounds) IDGPF31-V:GPF31-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID70286-20-3
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
Flavours
FlavorCitations
spice
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference