Name: α-Methylbenzenebutyric acid
SKU: 1949-41-3

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Basic Information

Molecular Structure:
CAS No.:	1949-41-3
Name:	α-Methylbenzenebutyric acid
Article Data:	22

Formula:	C₁₁H₁₄O₂
Molecular Weight:	178.231
Synonyms:	Benzenebutanoic acid, α-methyl-;
Density:	1.068 g/cm³
Boiling Point:	298.3 °C at 760 mmHg
Flash Point:	195.4 °C
PSA:	37.30000
LogP:	2.33990

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Specification

The 2-Methyl-4-phenyl-butyric acid, with the CAS registry number of 1949-41-3, is also known as Benzenebutanoic acid, α-methyl-. Its molecular formula is C₁₁H₁₄O₂ and molecular weight is 178.227660. What's more, its IUPAC name is 2-Methyl-4-phenylbutanoic acid. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the 2-Methyl-4-phenyl-butyric acid are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 11.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 116.07; (8)ACD/KOC (pH 7.4): 1.85; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 51.22 cm³; (15)Molar Volume: 166.7 cm³; (16)Surface Tension: 41.1 dyne/cm; (17)Density: 1.068 g/cm³; (18)Flash Point: 195.4 °C; (19)Enthalpy of Vaporization: 56.83 kJ/mol; (20)Boiling Point: 298.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000574 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(CCc1ccccc1)C
(2) InChI: InChI=1/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
(3) InChIKey: OCKZHEXBLOOGOC-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	unreported	712mg/kg (712mg/kg)		Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961.