2,3,5-Trimethylphenol

HCID 12769

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 697-82-5
Standard SMILES: Cc1cc(C)c(C)c(O)c1
InChIKey: OGRAOKJKVGDSFR-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Names & identifiers

Preferred name: 2,3,5-Trimethylphenol
IUPAC: 2,3,5-trimethylphenol
English name: 2,3,5-Trimethylphenol
Molecular formula: C9H12O
Molecular weight: 136.19098

Names & synonyms

2,3,5-TRIMETHYLPHENOL697-82-5IsopseudocumenolPhenol, 2,3,5-trimethyl-1-Hydroxy-2,3,5-trimethylbenzene6-HYDROXYPSEUDOCUMENEDTXSID3047184Phenol, 2,3,5(or 3,4,5)-trimethyl-1S1061ZBQ1NSC 5296NSC-5296EINECS 211-806-9

Show more names

DTXCID1027184CHEBI:38570METACRESOL IMPURITY M [EP IMPURITY]METACRESOL IMPURITY M (EP IMPURITY)RefChem:441843Phenol, 2,3,5trimethyl1Hydroxy2,3,5trimethylbenzene211-806-9

Database identifiers

CAS: 697-82-5、70969-66-3
PubChem CID: 12769
DTXSID: DTXSID3047184
ChEMBL: CHEMBL3182604
ChEBI: CHEBI:38570
UNII: 1S1061ZBQ1
EC Number: 211-806-9
Nikkaji: J43.368C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 111

Experimental & physicochemical properties

Physical DescriptionBeige fibers or powder; [Alfa Aesar MSDS]

Kovats Retention Index · 3 items

1235；1235；1236；1246；1260；1278；1247；1260；1242

1276.1；1277.2；1279.7；1276.1；1275；1296；1275.6；1267.5；1273；1275；214.7；217.22

2228；2211；2248

Physicochemical properties

Melting point: 93.5 °C · 93.5 °C
Boiling point: 230.5 °C · 230.5 °C
Density: 0.996 · 0.996±0.06 g/cm3(Predicted)
pka: 10.53 · 10.53±0.15(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (37.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (62.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (62.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (57.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 157 reports by companies from 12 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

Regulatory Information · 3 items

Chemical: Phenol, 2,3,5-trimethyl-

Status: Active Update: 26-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19015；Status: Active Update: 26-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/31966

2,3,5-Trimethylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Corr. 1C (37.6%)；Skin Irrit. 2 (62.4%)；Eye Irrit. 2 (62.4%)；STOT SE 3 (57.3%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Regulatory information

Regulatory Information · 3 items

Chemical: Phenol, 2,3,5-trimethyl-

2,3,5-Trimethylphenol: Does not have an individual approval but may be used under an appropriate group standard

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313