ChemFOnt: Showing chemical card for Triacontan-1-ol (CFc000333006)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:41 UTC

Chemfont ID

CFc000333006

Molecule Identification

Common Name

Triacontan-1-ol

Definition

Triacontan-1-ol, also known as myricyl alcohol or triacontanyl alcohol, 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, triacontan-1-ol is considered to be a fatty alcohol lipid molecule. Triacontan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Triacontan-1-ol can be found in a number of food items such as white cabbage, broccoli, tea, and brussel sprouts, which makes triacontan-1-ol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Melissyl alcohol	ChEBI
Myricyl alcohol	ChEBI
N-Triacontanol	ChEBI
Triacontyl alcohol	ChEBI
1-Triacontanol, aluminum salt	HMDB
Triacontanol	HMDB
1-Triacontanol	ChEBI

Chemical Formula

C₃₀H₆₂O

Average Molecular Weight

438.8127

Monoisotopic Molecular Weight

438.480066606

IUPAC Name

triacontan-1-ol

Traditional Name

triacontanol

CAS Registry Number

593-50-0

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C30H62O/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/h31H,2-30H2,1H3

InChI Key

REZQBEBOWJAQKS-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

long-chain primary fatty alcohol (CHEBI:28409 )
fatty alcohol 30:0 (CHEBI:28409 )
Fatty alcohols (LMFA05000006 )
a long-chain alcohol (CPD-7877 )
a primary alcohol (CPD-7877 )
a fatty alcohol (CPD-7877 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Potato (FooDB: FOOD00175)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Tea

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Biological role

Hormonal (FooDB: )

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.47	ALOGPS
logP	12.36	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	28	ChemAxon
Refractivity	141.76 m³·mol⁻¹	ChemAxon
Polarizability	64.41 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