ChemFOnt: Showing chemical card for 4-Acetyl-1,4-dimethyl-1-cyclohexene (CFc000017960)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:08:11 UTC

Chemfont ID

CFc000017960

Molecule Identification

Common Name

4-Acetyl-1,4-dimethyl-1-cyclohexene

Definition

4-Acetyl-1,4-dimethyl-1-cyclohexene occurs in juniper oil. 4-Acetyl-1,4-dimethyl-1-cyclohexene is a flavouring ingredient.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Dimethyl-3-cyclohexenyl methyl ketone	HMDB
1,4-Dimethyl-4-acetyl-1-cyclohexene	HMDB
1,4-Dimethyl-4-acetylcyclohexene	HMDB
1,4-Dimethyl-cyclohex-3-enyl methyl ketone	HMDB
1,4-Dimethyl-laquo deltaraquo -3-tetrahydroacetophenone	HMDB
1,4-Dimethylcyclohex-3-enyl methyl ketone	HMDB
1-(1,4-Dimethyl-3-cyclohexen-1-yl)-ethanone	HMDB
1-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanone	HMDB
1-(1,4-Dimethyl-3-cyclohexenyl)ethanone	HMDB
1-(1,4-Dimethylcyclohex-3-en-1-yl)ethan-1-one	HMDB
1-(1,4-Dimethylcyclohex-3-enyl)ethanone	HMDB
FEMA 3449	HMDB

Chemical Formula

C₁₀H₁₆O

Average Molecular Weight

152.2334

Monoisotopic Molecular Weight

152.120115134

IUPAC Name

1-(1,4-dimethylcyclohex-3-en-1-yl)ethan-1-one

Traditional Name

1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone

CAS Registry Number

43219-68-7

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 Key

BIUSXTISNNLMOR-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

Other cyclohexane monoterpenoids (LMPR0102100001 )

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Fruity

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037024)
Cytoplasm (HMDB: HMDB0037024)

Source

Exogenous

Exogenous (HMDB: HMDB0037024)

Food

Food (HMDB: HMDB0037024)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037024)

Biological role

Nutrient (HMDB: HMDB0037024)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.99 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.66	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	19.3	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	47.3 m³·mol⁻¹	ChemAxon
Polarizability	18.01 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

HMDB0037024

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016004

KNApSAcK ID

C00010978

Chemspider ID

58780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65289

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetyl-1,4-dimethyl-1-cyclohexene (CFc000017960)

MOL for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

3D MOL for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

3D SDF for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

3D-SDF for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

PDB for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

3D PDB for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

SMILES for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

INCHI for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

Structure for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)

3D Structure for CFc000017960 (4-Acetyl-1,4-dimethyl-1-cyclohexene)