ChemFOnt: Showing chemical card for (E)-8(9)-p-Menthen-1,2-diol (CFc000281764)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:28 UTC

Chemfont ID

CFc000281764

Molecule Identification

Common Name

(E)-8(9)-p-Menthen-1,2-diol

Definition

(e)-8(9)-p-menthen-1,2-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). (e)-8(9)-p-menthen-1,2-diol can be found in wild celery, which makes (e)-8(9)-p-menthen-1,2-diol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

Traditional Name

(1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

CAS Registry Number

None

SMILES

CC(=C)[C@H]1CC[C@@](C)(O)C(O)C1

InChI Identifier

InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9?,10+/m0/s1

InChI Key

WKZWTZTZWGWEGE-DJBFQZMMSA-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
Cyclohexanol
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302248)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	14.6 g/L	ALOGPS
logP	1.11	ALOGPS
logP	1.16	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-3.2	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	48.75 m³·mol⁻¹	ChemAxon
Polarizability	19.42 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

HMDB0302248

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003886

KNApSAcK ID

Not Available

Chemspider ID

61404346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130762593

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-8(9)-p-Menthen-1,2-diol (CFc000281764)

MOL for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

3D MOL for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

3D SDF for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

3D-SDF for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

PDB for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

3D PDB for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

SMILES for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

INCHI for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

Structure for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)

3D Structure for CFc000281764 ((E)-8(9)-p-Menthen-1,2-diol)