ChemFOnt: Showing chemical card for 1-p-Menthene-8,9-diol (CFc000333604)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:50 UTC

Chemfont ID

CFc000333604

Molecule Identification

Common Name

1-p-Menthene-8,9-diol

Definition

1-p-menthene-8,9-diol is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids 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. 1-p-menthene-8,9-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). 1-p-menthene-8,9-diol can be found in caraway, which makes 1-p-menthene-8,9-diol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
P-Menth-1-ene-8,9-diol	MeSH
Para-menth-1-ene-8,9-diol	MeSH
4-Menth-1-ene-8,9-diol	MeSH

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol

Traditional Name

2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol

CAS Registry Number

Not Available

SMILES

CC1=CCC(CC1)C(C)(O)CO

InChI Identifier

InChI=1S/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3

InChI Key

ZJALAEQNHJQSTN-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
Tertiary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (FooDB: )
Extracellular (FooDB: )
Cell membrane (FooDB: )

Non-excretory biofluid

Biofluid or Excreta

Blood (FooDB: )

Excreta

Biofluid or Excreta

Urine (FooDB: )

Organ

Kidney (FooDB: )
Liver (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Endogenous

Endogenous (FooDB: )

Animal

Animal (FooDB: )

Exogenous

Food

Food (FooDB: )

Herb and spice

Spice

Caraway (FooDB: FOOD00043)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (FooDB: )

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (FooDB: )

Lipid metabolism pathway (FooDB: )

Cellular process

Cell signaling (FooDB: )

Biochemical process

Lipid transport (FooDB: )

Role

Biological role

Energy source (FooDB: )

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.8 g/L	ALOGPS
logP	1.54	ALOGPS
logP	1.13	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.1	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	2	ChemAxon
Refractivity	50.01 m³·mol⁻¹	ChemAxon
Polarizability	20.03 Å³	ChemAxon
Number of Rings	1	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

HMDB0061293

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004773

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93024

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-p-Menthene-8,9-diol (CFc000333604)

MOL for CFc000333604 (1-p-Menthene-8,9-diol)

3D MOL for CFc000333604 (1-p-Menthene-8,9-diol)

3D SDF for CFc000333604 (1-p-Menthene-8,9-diol)

3D-SDF for CFc000333604 (1-p-Menthene-8,9-diol)

PDB for CFc000333604 (1-p-Menthene-8,9-diol)

3D PDB for CFc000333604 (1-p-Menthene-8,9-diol)

SMILES for CFc000333604 (1-p-Menthene-8,9-diol)

INCHI for CFc000333604 (1-p-Menthene-8,9-diol)

Structure for CFc000333604 (1-p-Menthene-8,9-diol)

3D Structure for CFc000333604 (1-p-Menthene-8,9-diol)