CAS 587-03-1 3-Methylbenzyl alcohol (HCID 11476)

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Basic information

CAS: 587-03-1
Standard SMILES: Cc1cccc(CO)c1
InChIKey: JJCKHVUTVOPLBV-UHFFFAOYSA-N
Molecular formula: C8H10O
Average molar mass: 122.16 g/mol
Monoisotopic mass: 122.07316494

Names & identifiers

Preferred name: 3-Methylbenzyl alcohol
IUPAC: (3-methylphenyl)methanol
English name: 3-Methylbenzyl alcohol
Molecular formula: C8H10O
Molecular weight: 122.16

Names & synonyms

3-METHYLBENZYL ALCOHOL587-03-1m-tolylmethanol(3-Methylphenyl)methanolm-Tolyl carbinolm-METHYLBENZYL ALCOHOLTTG38P37U63-methyl-benzenemethanolDTXSID4039497NSC-9397CHEBI:279953-MBA

Show more names

3-methylbenzyl3-TOLYLCARBINOLRARECHEM AL BD 0073Meclizine Impurity 5ALPHA-HYDROXY-M-XYLENE

RefChem:504149DTXCID2019497209-595-3Benzenemethanol, 3-methyl-3-Methylbenzenemethanol3-methylbenzylalcoholm-TolualcoholMFCD00004646

Database identifiers

CAS: 587-03-1
PubChem CID: 11476
DTXSID: DTXSID4039497
ChEBI: CHEBI:27995
UNII: TTG38P37U6
EC Number: 209-595-3
Nikkaji: J134.611C

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 80

Experimental & physicochemical properties

Vapor Pressure0.01 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index1104.2

Physicochemical properties

Melting point: -20 °C · <-20 °C
Boiling point: 215 °C740 · 215 °C740 mm Hg(lit.)
Density: 1.015 g/mL · 1.015 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.534(lit.)
RTECS: 4937010 · DA4937010
Flash point: 222 °F · 222 °F
storage temp.: Store at room temperature
pka: 14.63 · 14.63±0.10(Predicted)
form: clear liquid
color: Colorless to Almost colorless

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (28.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazards SummaryCauses other changes to lungs, thorax in acute inhalation studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Benzyl alcohol.

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (28.6%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29062990

Chemistry & industry

Pharmacology

Metabolism/Metabolites3-Methylbenzylalcohol is a known human metabolite of m-xylene.

Applications

Uses3-Methylbenzyl Alcohol is useful for the synthesis of dialkyl aryl phosphates and dialkyl arylalkyl phosphates which possesses inhibitory activities against acetylcholinesterase (AChE) and butyrylchlorinesterase (BChE).

General Description3-Methylbenzyl alcohol participates in gas phase hydrogenation of methanolic solutions of isophthaldehyde over a Ni/SiO2 catalyst.