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772-46-3

Basic Information
CAS No.: 772-46-3
Name: 2-BENZYL-2-BUTANOL
Article Data: 22
Molecular Structure:
Molecular Structure of 772-46-3 (2-BENZYL-2-BUTANOL)
Formula: C11H16O
Molecular Weight: 164.247
Synonyms: Phenethylalcohol, a-ethyl-a-methyl- (6CI,7CI,8CI);2-(Phenylmethyl)butan-2-ol;2-Benzyl-2-butanol;Benzylethylmethylcarbinol;NSC404644;a-Ethyl-a-methylbenzeneethanol;
EINECS: 212-249-4
Density: 0.969 g/cm3
Boiling Point: 225.9 °C at 760 mmHg
Flash Point: 98.6 °C
PSA: 20.23000
LogP: 2.39010
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Specification

The Benzeneethanol, a-ethyl-a-methyl-, with the CAS registry number 772-46-3 and EINECS registry number 212-249-4, has the systematic name and IUPAC name of 2-methyl-1-phenylbutan-2-ol. And the molecular formula of the chemical is C11H16O.

The characteristics of Benzeneethanol, a-ethyl-a-methyl- are as followings: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 54.49; (6)ACD/BCF (pH 7.4): 54.49; (7)ACD/KOC (pH 5.5): 608.8; (8)ACD/KOC (pH 7.4): 608.8; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 51.2 cm3; (15)Molar Volume: 169.3 cm3; (16)Polarizability: 20.29×10-24cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 0.969 g/cm3; (19)Flash Point: 98.6 °C; (20)Enthalpy of Vaporization: 48.87 kJ/mol; (21)Boiling Point: 225.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0479 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(Cc1ccccc1)(C)CC
(2)InChI: InChI=1/C11H16O/c1-3-11(2,12)9-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
(3)InChIKey: FTZBYXCNXOPJEL-UHFFFAOYAF

The toxicity data is as follows:

Organism

Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 4gm/kg (4000mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 115, Pg. 230, 1955.