ChemFOnt: Showing chemical card for Hentriacontanol (CFc000334382)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:15:26 UTC

Chemfont ID

CFc000334382

Molecule Identification

Common Name

Hentriacontanol

Definition

Hentriacontanol, also known as melissylalkohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, hentriacontanol is considered to be a fatty alcohol lipid molecule. Hentriacontanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hentriacontanol can be found in pepper (spice), which makes hentriacontanol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hentriacontanol	ChEBI
Melissylalkohol	ChEBI
Myricylalkohol	ChEBI
Myrizylalkohol	ChEBI
N-Hentriacontanol	ChEBI

Chemical Formula

C₃₁H₆₄O

Average Molecular Weight

452.8393

Monoisotopic Molecular Weight

452.49571667

IUPAC Name

hentriacontan-1-ol

Traditional Name

n-hentriacontanol

CAS Registry Number

544-86-5

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3

InChI Key

ROOBHHSRWJOKSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:27640 )
Fatty alcohols (LMFA05000096 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.58	ALOGPS
logP	12.81	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	29	ChemAxon
Refractivity	146.36 m³·mol⁻¹	ChemAxon
Polarizability	66.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001252

Chemspider ID

61640

KEGG Compound ID

C08378

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68345

PDB ID

Not Available

ChEBI ID

27640

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hentriacontanol (CFc000334382)

MOL for CFc000334382 (Hentriacontanol)

3D MOL for CFc000334382 (Hentriacontanol)

3D SDF for CFc000334382 (Hentriacontanol)

3D-SDF for CFc000334382 (Hentriacontanol)

PDB for CFc000334382 (Hentriacontanol)

3D PDB for CFc000334382 (Hentriacontanol)

SMILES for CFc000334382 (Hentriacontanol)

INCHI for CFc000334382 (Hentriacontanol)

Structure for CFc000334382 (Hentriacontanol)

3D Structure for CFc000334382 (Hentriacontanol)