Benzeneethanol, a-ethyl-a-methyl- supplier

Name
2-BENZYL-2-BUTANOL
EINECS 212-249-4
CAS No. 772-46-3
Article Data22
CAS DataBase
Density 0.969 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₆O
Boiling Point 225.9 °C at 760 mmHg
Molecular Weight 164.247
Flash Point 98.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Phenethylalcohol, a-ethyl-a-methyl- (6CI,7CI,8CI);2-(Phenylmethyl)butan-2-ol;2-Benzyl-2-butanol;Benzylethylmethylcarbinol;NSC404644;a-Ethyl-a-methylbenzeneethanol;
PSA 20.23000
LogP 2.39010

Benzeneethanol, a-ethyl-a-methyl- 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.

Product Name

2-BENZYL-2-BUTANOL

Benzeneethanol, a-ethyl-a-methyl- Specification

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