6-tert-Butyl-m-cresol

HCID 6937CAS 88-60-8

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(C(C)(C)C)c(O)c1
InChIKey: XOUQAVYLRNOXDO-UHFFFAOYSA-N
Molecular formula: C11H16O
Average molar mass: 164.24 g/mol
Monoisotopic mass: 164.12011513

Names & identifiers

Preferred name: 6-tert-Butyl-m-cresol
IUPAC: 2-tert-butyl-5-methylphenol

Names & synonyms

6-tert-Butyl-m-cresol88-60-82-tert-Butyl-5-methylphenol2-(tert-butyl)-5-methylphenol6-tert-Butyl-3-methylphenol5-Methyl-2-tert-butylphenol3-Methyl-6-tert-butylphenolPhenol, 2-(1,1-dimethylethyl)-5-methyl-m-Cresol, 6-tert-butyl-2-tert-butyl-5-methyl-phenolMFCD000023086-tert-Butyl-3-cresol

Show more names

2-t-Butyl-5-methylphenolBRN 1908225DTXSID2026529Phenol, 2-tert-butyl-5-methyl-Benzene, 1-tert-butyl-2-hydroxy-4-methyl-NSC48467NSC-48467UXV32MJ2CA

Database identifiers

CAS: 88-60-8
PubChem CID: 6937
DTXSID: DTXSID2026529
ChEMBL: CHEMBL1880057
UNII: UXV32MJ2CA
EC Number: 201-842-3
Nikkaji: J101.497H

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

Density0.922 AT 80 °C/4 °C

SolubilityINSOL IN WATER; SOL IN ALCOHOL, ETHER, ACETONE, ORGANIC SOLVENTS

Flash Point114 °C

Boiling Point224 °C AT 760 MM HG

Melting Point46 °C

Vapor Pressure0.02 [mmHg]

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (76.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (23.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (42.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (23.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (23.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (21.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 164 reports by companies from 9 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 · 4 items

Chemical: Phenol, 2-(1,1-dimethylethyl)-5-methyl-

Phenol, 2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(1,1-dimethylethyl)-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/13836

Phenol, 2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA corrosive substance that can cause injury to the skin and eyes (based on animal studies); [CHEMINFO] An irritant; Harmful if swallowed; [Aldrich MSDS]

Hazard Classes and Categories · 3 items

Acute Tox. 4 (100%)；Skin Corr. 1B (76.2%)；Skin Irrit. 2 (23.8%)；Eye Dam. 1 (42.1%)；Eye Irrit. 2 (23.8%)；STOT SE 3 (23.8%)；Aquatic Chronic 2 (21.3%)

Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2

Acute toxicity (Oral) - Category 4；Acute toxicity (Dermal) - Category 4；Skin corrosion/irritation - Category 1；Serious eye damage/eye irritation - Category 1；Reproductive toxicity - Category 2；Specific target organ toxicity - Single exposure - Category 2 (kidney, central nervous system)；Specific target organ toxicity - Repeated exposure - Category 2 (liver)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2

Toxicology

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.；Dermatotoxin - Skin burns.

Non-Human Toxicity Excerpts2-TERT-BUTYL-5-METHYLPHENOL LACKED HEXOBARBITONE OXIDASE & AMINOPYRINE DEMETHYLASE INDUCING ACTIVITY IN LIVERS OF RATS WHEN GIVEN AT 1.5 MILLIMOLES/KG ORALLY FOR 6 DAYS.

Regulatory information

Regulatory Information · 4 items

Chemical: Phenol, 2-(1,1-dimethylethyl)-5-methyl-

Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/13836

Phenol, 2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Chemistry & industry

Pharmacology

Absorption, Distribution and Excretion · 1 item

WHEN 6-TERT-BUTYL-M-CRESOL WAS ALLOWED TO INTERACT WITH BOVINE SERUM ALBUMIN, THE NUMBERS OF SITES OCCUPIED/MOLECULE OF PROTEIN WAS 17. THE NUMBER OF SITES OCCUPIED WAS A LINEAR FUNCTION OF THE DISTRIBUTION COEFFICIENT FOR PARTITION BETWEEN HYDRATED SILICA & THE ORGANIC MOBILE PHASE IN THIN-LAYER CHROMATOGRAPHY & A LINEAR FUNCTION OF THE DIFFERENCES BETWEEN THE O-H STRETCHING FREQUENCIES INFRARED SPECTRA OF THE M-CRESOLS IN CARBON TETRACHLORIDE SOLN & IN THE PURE LIQ STATE. THE BINDING OF M-CRESOLS APPARENTLY INCR WITH THEIR STERIC HINDRANCE, & THE BINDING DEPENDS ON THE PARTITION BETWEEN AN AQ PHASE & ORG PHASE.

Uses & manufacturing

Uses · 6 items

Used to make musk ambrette (fixative in perfumes), bridged phenol compounds (rubber antioxidants), and phenolic antioxidants (for thermoplastics); Also used as an antioxidant and stabilizer for coumarone-indene resins and polyvinyl ethers and as a stabilizer for trichloro- and perchloroethylene; [HSDB]

Plastic Composites Manufacturing [Category: Industry]

CHEM INT FOR MUSK AMBRETTE USED AS FIXATIVE IN PERFUMES

CHEM INT FOR BRIDGED PHENOL COMPDS (RUBBER ANTIOXIDANTS)

CHEM INT FOR PHENOLIC ANTIOXIDANTS USED IN THERMOPLASTICS

INT FOR REACTION PRODUCT WITH SULFUR DICHLORIDE

U.S. Exports · 2 items

(1979) No Data

(1981) No Data

U.S. Imports · 2 items

(1980) 1.06X10+8 G-UNSPECIFIED ISOMER

(1981) 7.46X10+7 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 3 items