ChemFOnt: Showing chemical card for cis-p-2-Menthen-1-ol (CFc000282391)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:41 UTC

Chemfont ID

CFc000282391

Molecule Identification

Common Name

cis-p-2-Menthen-1-ol

Definition

Cis-p-2-menthen-1-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Cis-p-2-menthen-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-p-2-menthen-1-ol can be found in pepper (spice), which makes cis-p-2-menthen-1-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

4-tert-butylcyclohex-2-en-1-ol

Traditional Name

4-tert-butylcyclohex-2-en-1-ol

CAS Registry Number

None

SMILES

CC(C)(C)C1CCC(O)C=C1

InChI Identifier

InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h4,6,8-9,11H,5,7H2,1-3H3

InChI Key

NGXNAIZTJAUMGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302875)

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.39	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	17.32	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.41 m³·mol⁻¹	ChemAxon
Polarizability	18.54 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

HMDB0302875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006623

KNApSAcK ID

Not Available

Chemspider ID

125263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

141999

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cis-p-2-Menthen-1-ol (CFc000282391)

MOL for CFc000282391 (cis-p-2-Menthen-1-ol)

3D MOL for CFc000282391 (cis-p-2-Menthen-1-ol)

3D SDF for CFc000282391 (cis-p-2-Menthen-1-ol)

3D-SDF for CFc000282391 (cis-p-2-Menthen-1-ol)

PDB for CFc000282391 (cis-p-2-Menthen-1-ol)

3D PDB for CFc000282391 (cis-p-2-Menthen-1-ol)

SMILES for CFc000282391 (cis-p-2-Menthen-1-ol)

INCHI for CFc000282391 (cis-p-2-Menthen-1-ol)

Structure for CFc000282391 (cis-p-2-Menthen-1-ol)

3D Structure for CFc000282391 (cis-p-2-Menthen-1-ol)