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| CAS No.: | 5465-28-1 |
|---|---|
| Name: | 2-Phenyl-2-ethylbutyric acid |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C12H16O2 |
| Molecular Weight: | 192.258 |
| Synonyms: | Butyricacid, 2-ethyl-2-phenyl- (6CI,8CI);2-Ethyl-2-phenylbutyric acid;2-Phenyl-2-ethylbutyric acid; |
| EINECS: | 226-767-3 |
| Density: | 1.046 g/cm3 |
| Melting Point: | 93 °C |
| Boiling Point: | 302.6 °C at 760 mmHg |
| Flash Point: | 199.7 °C |
| Appearance: | white solid |
| PSA: | 37.30000 |
| LogP: | 2.82900 |
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- Total:18 Page 1 of 1 1
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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.