ChemFOnt: Showing chemical card for Beeswax (CFc000327293)

Record Information

Version

1.0

Creation Date

2022-09-06 19:45:53 UTC

Update Date

2022-09-14 05:01:39 UTC

Chemfont ID

CFc000327293

Molecule Identification

Common Name

Beeswax

Definition

The wax obtained from the honeycomb of the bee. It consists primarily of myricyl palmitate, cerotic acid esters and some high-carbon paraffins. Beeswax is used as a stiffening agent in ointments and creams, and enables water to be incorporated to produce water-in-oil emulsions. It is also used as a coating in the manufacture of modified-release oral preparations

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine	ChEBI
3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine	ChEBI
3-Hydroxy-4,5-dimethylol-alpha-picoline	ChEBI
5-Hydroxy-6-methyl-3,4-pyridinedimethanol	ChEBI
Pyridoxol	ChEBI
Vitamin b6	ChEBI
3-Hydroxy-4,5-dimethylol-a-picoline	Generator
3-Hydroxy-4,5-dimethylol-α-picoline	Generator
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine	HMDB
2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine	HMDB
2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine	HMDB
3-Hydroxy-2-picoline-4,5-dimethanol	HMDB
Adermine	HMDB
Gravidox	HMDB
Hydoxin	HMDB
Piridossina	HMDB
Piridoxina	HMDB
Pyridoxin	HMDB
Pyridoxinum	HMDB
Pyridoxolum	HMDB
Pyridoxol hydrochloride	HMDB
Rodex	HMDB
Pyridoxine hydrochloride	HMDB

Chemical Formula

C₈H₁₁NO₃

Average Molecular Weight

169.1778

Monoisotopic Molecular Weight

169.073893223

IUPAC Name

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

Traditional Name

pyridoxine

CAS Registry Number

8012-89-3

SMILES

CC1=C(O)C(CO)=C(CO)C=N1

InChI Identifier

InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

InChI Key

LXNHXLLTXMVWPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridoxines

Direct Parent

Pyridoxines

Alternative Parents

Substituents

Pyridoxine
Methylpyridine
Hydroxypyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monohydroxypyridine (CHEBI:16709 )
methylpyridines (CHEBI:16709 )
vitamin B6 (CHEBI:16709 )
hydroxymethylpyridine (CHEBI:16709 )
Water-soluble vitamins (C00314 )
a vitamin B6 (PYRIDOXINE )

Functional Ontology

Not Available

Exogenous (HMDB: None)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.1 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.95	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	5.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.58 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.11 m³·mol⁻¹	ChemAxon
Polarizability	17.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon