2-Phenyl-2-ethylbutyric acid supplier

Name
2-Phenyl-2-ethylbutyric acid
EINECS 226-767-3
CAS No. 5465-28-1
Article Data12
CAS DataBase
Density 1.046 g/cm³
Solubility
Melting Point 93 °C
Formula C₁₂H₁₆O₂
Boiling Point 302.6 °C at 760 mmHg
Molecular Weight 192.258
Flash Point 199.7 °C
Transport Information
Appearance white solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butyricacid, 2-ethyl-2-phenyl- (6CI,8CI);2-Ethyl-2-phenylbutyric acid;2-Phenyl-2-ethylbutyric acid;
PSA 37.30000
LogP 2.82900

2-Phenyl-2-ethylbutyric acid Specification

The IUPAC name of 2-Phenyl-2-ethylbutyric acid is 2-ethyl-2-phenylbutanoic acid. With the CAS registry number 5465-28-1, it is also named as Butyricacid, 2-ethyl-2-phenyl- (6CI,8CI). The product is white solid. And its molecular formula is C₁₂H₁₆O₂ and its molecular weight is 192.25.

The other characteristics of 2-Phenyl-2-ethylbutyric acid can be summarized as: (1)ACD/LogP: 3.26 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.12 ; (4)ACD/LogD (pH 7.4): 0.33 ; (5)ACD/BCF (pH 5.5): 12.85 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 102.55 ; (8)ACD/KOC (pH 7.4): 1.64 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 4 ; (12)Index of Refraction: 1.515 ; (13)Molar Refractivity: 55.47 cm³; (14)Molar Volume: 183.7 cm³ ; (15)Surface Tension: 38.1 dyne/cm ; (16)Density: 1.046 g/cm³ ; (17)Flash Point: 199.7 °C ; (18)Enthalpy of Vaporization: 57.32 kJ/mol ; (19)Boiling Point: 302.6 °C at 760 mmHg ; (20)Vapour Pressure: 0.000433 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)C(c1ccccc1)(CC)CC;
(2)InChI:InChI=1/C12H16O2/c1-3-12(4-2,11(13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,13,14);
(3)InChIKey:PYXQBGGQMBEYLO-UHFFFAOYAS;
(4)Std. InChI:InChI=1S/C12H16O2/c1-3-12(4-2,11(13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,13,14);
(5)Std. InChIKey:PYXQBGGQMBEYLO-UHFFFAOYSA-N.

Product Name

2-Phenyl-2-ethylbutyric acid

2-Phenyl-2-ethylbutyric acid Specification

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