Name: 4-METHYL-2-ISOPROPYLPHENOL
SKU: 4427-56-9

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Basic Information

Molecular Structure:
CAS No.:	4427-56-9
Name:	4-METHYL-2-ISOPROPYLPHENOL
Article Data:	35

Formula:	C₁₀H₁₄O
Molecular Weight:	150.221
Synonyms:	4-06-00-03329 (Beilstein Handbook Reference);Phenol,4-methyl-2-(1-methylethyl)-;Phenol, 4-methyl-2- (1-methylethyl)-;1-Hydroxy-4-methyl-2-isopropylbenzene;4-methyl-2-propan-2-yl-phenol;m-Cymen-4-ol (8CI);2-Isopropyl-p-cresol;p-Cresol, 2-isopropyl-;Phenol, 4-methyl-2-(1-methylethyl)-;Isothymol;Phenol, 2-isopropyl-4-methyl-;4-Methyl-2-isopropylphenol;m-Cymen-4-ol;
EINECS:	224-611-9
Density:	0.974 g/cm³
Melting Point:	35°C
Boiling Point:	228.5 °C at 760mmHg
Flash Point:	98.1 °C
PSA:	20.23000
LogP:	2.82400

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 2-Isopropyl-4-methylphenol is an organic compound with the formula C₁₀H₁₄O. The IUPAC name of this chemical is 4-methyl-2-propan-2-ylphenol. With the CAS registry number 4427-56-9, it is also named as Phenol, 4-methyl-2-(1-methylethyl)-. The classification codes are Mutation data and Tumor data. When heated to decomposition it emits acrid smoke and fumes.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 183.42; (6)ACD/BCF (pH 7.4): 183.35; (7)ACD/KOC (pH 5.5): 1451.39; (8)ACD/KOC (pH 7.4): 1450.8; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 47.14 cm³; (14)Molar Volume: 154.2 cm³; (15)Polarizability: 18.68×10^-24 cm³; (16)Surface Tension: 34.9 dyne/cm; (17)Enthalpy of Vaporization: 48.4 kJ/mol; (18)Vapour Pressure: 0.0486 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 3; (21)Exact Mass: 150.104465; (22)MonoIsotopic Mass: 150.104465; (23)Topological Polar Surface Area: 20.2; (24)Heavy Atom Count: 11; (25)Complexity: 120.

Preparation of 2-Isopropyl-4-methylphenol: It can be obtained by 4-hydroxy-3-(1-methylethyl)benzaldehyde. This reaction needs reagent N₂H₄*H₂O, KOH and solvent bis-(2-hydroxy-ethyl) ether at temperature of 210 °C. The reaction time is 1 hours. The yield is 82%.

Uses of 2-Isopropyl-4-methylphenol: It can react with propionic acid anhydride to get 4-methyl-2-(1-methylethyl)phenyl propanoate. The yield is 96%

People can use the following data to convert to the molecule structure.
1. SMILES:Oc1ccc(cc1C(C)C)C
2. InChI:InChI=1/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3
3. InChIKey:DSTPUJAJSXTJHM-UHFFFAOYAY