ChemFOnt: Showing chemical card for 9,10-Cyclo-2,4-menthanediol (CFc000334400)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:15:28 UTC

Chemfont ID

CFc000334400

Molecule Identification

Common Name

9,10-Cyclo-2,4-menthanediol

Definition

9,10-cyclo-2,4-menthanediol, also known as 1-cyclopropyl-4-methyl-1,3-cyclohexanediol, 9ci, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 9,10-cyclo-2,4-menthanediol is soluble (in water) and a very weakly acidic compound (based on its pKa). 9,10-cyclo-2,4-menthanediol can be found in pistachio, which makes 9,10-cyclo-2,4-menthanediol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol, 9ci	HMDB
[1S-(1alpha,3alpha,4alpha)]-1-Cyclopropyl-4-methyl-1,3-cyclohexsanediol	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

1-cyclopropyl-4-methylcyclohexane-1,3-diol

Traditional Name

1-cyclopropyl-4-methylcyclohexane-1,3-diol

CAS Registry Number

83133-21-5

SMILES

CC1CCC(O)(CC1O)C1CC1

InChI Identifier

InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3

InChI Key

NTSNDVXMQVLQPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Tertiary alcohol
Cyclic alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036992)

Source

Endogenous

Endogenous (HMDB: HMDB0036992)

Plant

Plant (HMDB: HMDB0036992)

Exogenous

Food

Food (HMDB: HMDB0036992)

Nut

Pistachio (FooDB: FOOD00140)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036992)

Role

Biological role

Energy source (HMDB: HMDB0036992)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036992)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	24.1 g/L	ALOGPS
logP	1.34	ALOGPS
logP	0.89	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.2 m³·mol⁻¹	ChemAxon
Polarizability	19.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036992

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006661

KNApSAcK ID

C00010809

Chemspider ID

35014343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73815131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9,10-Cyclo-2,4-menthanediol (CFc000334400)

MOL for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

3D MOL for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

3D SDF for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

3D-SDF for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

PDB for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

3D PDB for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

SMILES for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

INCHI for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

Structure for CFc000334400 (9,10-Cyclo-2,4-menthanediol)

3D Structure for CFc000334400 (9,10-Cyclo-2,4-menthanediol)