ChemFOnt: Showing chemical card for 4-Acetyl-1-methylcyclohexene (CFc000014524)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:15 UTC

Chemfont ID

CFc000014524

Molecule Identification

Common Name

4-Acetyl-1-methylcyclohexene

Definition

4-Acetyl-1-methylcyclohexene is found in cereals and cereal products. 4-Acetyl-1-methylcyclohexene is a flavouring ingredient. It is isolated from the famine food Santalum album (sandalwood).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1',2',3',6'-tetrahydro-4'-Methylacetophenone	HMDB
1-(4-Methyl-3-cyclohexen-1-yl)-ethanone	HMDB
1-(4-Methyl-3-cyclohexen-1-yl)ethanone	HMDB
1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 9ci	HMDB
1-Methyl-4-acetylcyclohex-1-ene	HMDB
1H-Indole-3-ethanamine, N,N-diethyl- (9ci)	HMDB
3-(2-(diethylamino)Ethyl)-indole	HMDB
3-(2-Diethylaminoethyl)indole	HMDB
4-Acetyl-1-methyl-1-cyclohexene	HMDB
4-Acetyl-1-methylcyclohex-1-ene	HMDB
Cyclohexene, 1-methyl-4-acetyl	HMDB
Cyclohexene, 4-acetyl-1-methyl	HMDB
D.e.t.	HMDB
DET	HMDB
Diethyltryptamine	HMDB
N,N-Diethyl-1H-indole-3-ethanamine	HMDB
N,N-Diethyl-2-(1H-indol-3-yl)ethanamine	HMDB
N,N-Diethyltryptamine	HMDB
tetrahydro-P-Acetyltoluene	HMDB
AMCH CPD	MeSH, HMDB
4-Acetyl-1-methylcyclohexene	MeSH

Chemical Formula

C₉H₁₄O

Average Molecular Weight

138.2069

Monoisotopic Molecular Weight

138.10446507

IUPAC Name

1-(4-methylcyclohex-3-en-1-yl)ethan-1-one

Traditional Name

4-acetyl-1-methylcyclohexene

CAS Registry Number

6090-09-1

SMILES

CC(=O)C1CCC(C)=CC1

InChI Identifier

InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3

InChI Key

HOBBEYSRFFJETF-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Spice

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033434)
Cytoplasm (HMDB: HMDB0033434)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033434)

Source

Exogenous

Exogenous (HMDB: HMDB0033434)

Food

Food (HMDB: HMDB0033434)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0033434)
Poaceae (HMDB: HMDB0033434)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033434)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.4 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.8 m³·mol⁻¹	ChemAxon
Polarizability	16.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033434

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011472

KNApSAcK ID

C00054113

Chemspider ID

83972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93019

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetyl-1-methylcyclohexene (CFc000014524)

MOL for CFc000014524 (4-Acetyl-1-methylcyclohexene)

3D MOL for CFc000014524 (4-Acetyl-1-methylcyclohexene)

3D SDF for CFc000014524 (4-Acetyl-1-methylcyclohexene)

3D-SDF for CFc000014524 (4-Acetyl-1-methylcyclohexene)

PDB for CFc000014524 (4-Acetyl-1-methylcyclohexene)

3D PDB for CFc000014524 (4-Acetyl-1-methylcyclohexene)

SMILES for CFc000014524 (4-Acetyl-1-methylcyclohexene)

INCHI for CFc000014524 (4-Acetyl-1-methylcyclohexene)

Structure for CFc000014524 (4-Acetyl-1-methylcyclohexene)

3D Structure for CFc000014524 (4-Acetyl-1-methylcyclohexene)