2,4-Dimethylbenzyl alcohol

HCID 27809CAS 16308-92-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(CO)c(C)c1
InChIKey: QUIMJTKRVOBTQN-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Overview

2,4-dimethylbenzyl alcohol is a methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 2 and 4. It has a role as a xenobiotic metabolite and a rat metabolite. It is a methylbenzyl alcohol and an aromatic primary alcohol.

Names & identifiers

Preferred name: 2,4-Dimethylbenzyl alcohol
IUPAC: (2,4-dimethylphenyl)methanol
English name: 2,4-Dimethylbenzyl alcohol
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

16308-92-22,4-DIMETHYLBENZYL ALCOHOLBenzenemethanol, 2,4-dimethyl-EINECS 240-393-8AI3-21159DTXSID90167510RefChem:443777DTXCID4090001240-393-8(2,4-Dimethylphenyl)methanol2,4-Dimethylbenzenemethanol(2,4-Dimethyl-phenyl)-methanol

Show more names

RARECHEM AL BD 00482,4-DIMETHYLPHENYL METHANOL2,4-DimethylbenzylAlcohol>Benzyl alcohol, 2,4-dimethyl-2,4-Dimethylbenzyl alcohol,90%

MFCD00004624Benzyl alcohol, 2,4-dimethyl-2,4 -dimethylbenzyl alcoholAKOS000249316CS-0128392EN300-140495SCHEMBL95786SCHEMBL95787

Database identifiers

CAS: 16308-92-2
PubChem CID: 27809
DTXSID: DTXSID90167510
ChEBI: CHEBI:231516
EC Number: 240-393-8
Nikkaji: J101.201K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 101

Physicochemical properties

Melting point: 22 °C · 22°C
Boiling point: 120 °C13 · 120 °C13 mm Hg(lit.)
Density: 1.031 · 1.0310
refractive index: 20 · n20/D 1.534(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid After Melting
pka: 14.5 · 14.50±0.10(Predicted)
color: Clear colorless to slightly yellow
BRN: 1859679 · 1859679
LogP: 2.049 · 2.049 (est)
CAS DataBase Reference: 16308 · 16308-92-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29062990 · 29062990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzenemethanol, 2,4-dimethyl-

Benzenemethanol, 2,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29062990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses2,4-Dimethylbenzyl alcohol is an aryl alcohol that can be used in the preparation of aldehydes, ketones and esters by oxidation reactions. It is also used in the preparation of thermoplastic polymers.