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1321-81-9

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Basic Information
CAS No.: 1321-81-9
Name: Isopropyl-m-cresol
Molecular Structure:
Molecular Structure of 1321-81-9 (Isopropyl-m-cresol)
Formula: C10H14O
Molecular Weight: 150.2176
Synonyms: Phenol, 3-methyl(1-methylethyl)-;
EINECS: 215-327-6
Density: 0.974 g/cm3
Boiling Point: 229 °C at 760 mmHg
Flash Point: 101.4 °C
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Specification

The Isopropyl-m-cresol, with the CAS registry number of 1321-81-9, is also known as Phenol, 3-methyl(1-methylethyl)-. Its EINECS registry number is 215-327-6. This chemical's molecular formula is C10H14O and molecular weight is 150.217560. What's more, its IUPAC name is 3-Methyl-2-propan-2-ylphenol.

Physical properties about the Isopropyl-m-cresol are: (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): 183.3; (7)ACD/KOC (pH 5.5): 1451.39; (8)ACD/KOC (pH 7.4): 1450.47; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 47.14 cm3; (15)Molar Volume: 154.2 cm3; (16)Surface Tension: 34.9 dyne/cm; (17)Density: 0.974 g/cm3; (18)Flash Point: 101.4 °C; (19)Enthalpy of Vaporization: 48.46 kJ/mol; (20)Boiling Point: 229 °C at 760 mmHg; (21)Vapour Pressure: 0.0471 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1cccc(c1C(C)C)C
(2) InChI: InChI=1/C10H14O/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7,11H,1-3H3
(3) InChIKey: AZXBHGKSTNMAMK-UHFFFAOYAH