ChemFOnt: Showing chemical card for cis- and trans-L-Mercapto-p-menthan-3-one (CFc000013362)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:43 UTC

Chemfont ID

CFc000013362

Molecule Identification

Common Name

cis- and trans-L-Mercapto-p-menthan-3-one

Definition

cis- and trans-L-Mercapto-p-menthan-3-one is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Methyl-2-(propan-2-yl)-5-sulphanylcyclohexan-1-one	Generator

Chemical Formula

C₁₀H₁₈OS

Average Molecular Weight

186.314

Monoisotopic Molecular Weight

186.107835888

IUPAC Name

5-methyl-2-(propan-2-yl)-5-sulfanylcyclohexan-1-one

Traditional Name

2-isopropyl-5-methyl-5-sulfanylcyclohexan-1-one

CAS Registry Number

29725-66-4

SMILES

CC(C)C1CCC(C)(S)CC1=O

InChI Identifier

InChI=1S/C10H18OS/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-8,12H,4-6H2,1-3H3

InChI Key

LCFWUUYRTYROGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclic ketone
Ketone
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Citrus

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032205)

Source

Endogenous

Endogenous (HMDB: HMDB0032205)

Animal

Animal (HMDB: HMDB0032205)

Exogenous

Food

Food (HMDB: HMDB0032205)

Exogenous (HMDB: HMDB0032205)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032205)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032205)

Lipid metabolism pathway (HMDB: HMDB0032205)

Cellular process

Cell signaling (HMDB: HMDB0032205)

Biochemical process

Lipid transport (HMDB: HMDB0032205)

Role

Biological role

Energy source (HMDB: HMDB0032205)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032205)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.86	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.25 m³·mol⁻¹	ChemAxon
Polarizability	21.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032205

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009186

KNApSAcK ID

Not Available

Chemspider ID

15264534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23341028

PDB ID

Not Available

ChEBI ID

173522

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cis- and trans-L-Mercapto-p-menthan-3-one (CFc000013362)

MOL for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

3D MOL for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

3D SDF for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

3D-SDF for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

PDB for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

3D PDB for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

SMILES for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

INCHI for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

Structure for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)

3D Structure for CFc000013362 (cis- and trans-L-Mercapto-p-menthan-3-one)