Welcome to our website!

Product Catalog

Rapid Product Index

Recommended Products

Friend Links

  • Benzeneethanol, b-(dimethylamino)-b-ethyl
Name:Benzeneethanol, b-(dimethylamino)-b-ethyl
CAS No:39068-94-5

PRODUCT DESCRIPTION

【Name】
Benzeneethanol, b-(dimethylamino)-b-ethyl-
【Iupac name】
2-(dimethylamino)-2-phenylbutan-1-ol
【CAS Registry number】
39068-94-5
【Synonyms】
2-(Dimethylamino)-2-phenylbutanol
2-(N,N-Dimethylamino)-2-phenylbutanol
2-Dimethylamino-2-phenylbutan-1-ol
【EINECS(EC#)】
254-272-2
【Molecular Formula】
C12H19NO (Products with the same molecular formula)
【Molecular Weight】
193.28
【Inchi】
InChI=1/C12H19NO/c1-4-12(10-14,13(2)3)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3
【Canonical SMILES】
CCC(CO)(C1=CC=CC=C1)N(C)C
【MOL File】
39068-94-5.mol

Chemical and Physical Properties

【Density】
0.996 g/cm3
【Boiling Point】
278.1 °C at 760 mmHg
【Refractive Index】
1.522
【Flash Point】
278.1 °C at 760 mmHg
【Computed Properties】
Molecular Weight:193.28536 [g/mol]
Molecular Formula:C12H19NO
XLogP3-AA:1.8
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:4
Exact Mass:193.146664
MonoIsotopic Mass:193.146664
Topological Polar Surface Area:23.5
Heavy Atom Count:14
Formal Charge:0
Complexity:164
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:15

Safety and Handling

【Specification】

The CAS register number of 2-Dimethylamino-2-phenylbutan-1-ol is 39068-94-5. It also can be called as beta-(Dimethylamino)-beta-ethylphenethyl alcohol and the IUPAC name about this chemical is 2-(dimethylamino)-2-phenylbutan-1-ol. 

Physical properties about 2-Dimethylamino-2-phenylbutan-1-ol are: (1)ACD/LogP: 2.44; (2)ACD/LogD (pH 5.5): 0.23; (3)ACD/LogD (pH 7.4): 1.92; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 12.64; (6)ACD/KOC (pH 5.5): 3.11; (7)ACD/KOC (pH 7.4): 151.92; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 12.47Å2; (12)Index of Refraction: 1.522; (13)Molar Refractivity: 59.16 cm3; (14)Molar Volume: 193.8 cm3; (15)Polarizability: 23.45x10-24cm3; (16)Surface Tension: 36.7 dyne/cm; (17)Enthalpy of Vaporization: 54.58 kJ/mol; (18)Boiling Point: 278.1 °C at 760 mmHg; (19)Vapour Pressure: 0.00208 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC(N(C)C)(c1ccccc1)CC
(2)InChI: InChI=1/C12H19NO/c1-4-12(10-14,13(2)3)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3 
(3)InChIKey: JDCWNZJOVSBOLK-UHFFFAOYAV 
(4)Std. InChI: InChI=1S/C12H19NO/c1-4-12(10-14,13(2)3)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3 
(5)Std. InChIKey: JDCWNZJOVSBOLK-UHFFFAOYSA-N

RELATED PRODUCTS