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98-27-1

Basic Information
CAS No.: 98-27-1
Name: 4-TERT-BUTYL-2-METHYLPHENOL
Article Data: 35
Molecular Structure:
Molecular Structure of 98-27-1 (4-TERT-BUTYL-2-METHYLPHENOL)
Formula: C11H16 O
Molecular Weight: 164.247
Synonyms: o-Cresol,4-tert-butyl- (6CI,7CI,8CI); 2-Methyl-4-tert-butylphenol;4-tert-Butyl-2-methylphenol; 4-tert-Butyl-o-cresol; NSC 8477; NSC 98355;p-tert-Butyl-2-methylphenol; p-tert-Butyl-o-cresol
EINECS: 202-651-8
Density: 0.961 g/cm3
Melting Point: 28-33 °C
Boiling Point: 244.6 °C at 760 mmHg
Flash Point: 109.9 °C
Hazard Symbols:
Risk Codes: 34
Safety: Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 20.23000
LogP: 2.99810
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Chemistry

Molecular Formula: C11H16O
Molar mass: 164.2441 g/mol
EINECS: 202-651-8
Density: 0.961 g/cm3
Flash Point: 109.9 °C
Index of Refraction: 1.513
Boiling Point: 244.6 °C at 760 mmHg
Vapour Pressure: 0.0193 mmHg at 25°C
Storage temp: 0-6°C
Structure of 4-tert-Butyl-2-methylphenol (98-27-1):
         
XLogP3-AA: 3.6
H-Bond Donor: 1
H-Bond Acceptor: 1
Systematic Name of 4-tert-Butyl-2-methylphenol (98-27-1): 4-tert-Butyl-2-methyl-phenol 
SMILES: Oc1ccc(cc1C)C(C)(C)C 
InChI: InChI=1/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3 
InChIKey: SNKLPZOJLXDZCW-UHFFFAOYAI 
Std. InChI: InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3 
Std. InChIKey: SNKLPZOJLXDZCW-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ipr-mus LD50:81 mg/kg

    JMCMAR    Journal of Medicinal Chemistry. 18 (1975),868.
2.    

ivn-mus LD50:180 mg/kg

    JMCMAR    Journal of Medicinal Chemistry. 23 (1980),1350.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating vapors.
 

Hazard Codes: C
Risk Statements:
34:  Causes burns 
Safety Statements:
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:  Wear suitable protective clothing 
37:  Wear suitable gloves
39:  Wear eye/face protection
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)

Specification

 4-tert-Butyl-2-methylphenol (98-27-1) also can be called 4-tert-Butyl-2-methyl-phenol ; 4-tert-Butyl-o-cresol ; 2-Methyl-4-tert-butylphenol ; Phenol, 4-tert-butyl-2-methyl- ; p-tert-Butyl-o-cresol and Phenol, 4-(1,1-dimethylethyl)-2-methyl- .