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5669-16-9

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Basic Information
CAS No.: 5669-16-9
Name: Benzylbutanoic aid
Article Data: 21
Molecular Structure:
Molecular Structure of 5669-16-9 (Benzylbutanoic aid)
Formula: C11H14O2
Molecular Weight: 178.231
Synonyms: Benzenepropanoic acid, alpha-ethyl- (9CI);Hydrocinnamic acid, alpha-ethyl-;2-Benzylbutanoic acid;alpha-Ethyl-hydrocinnamic acid;
Density: 1.068 g/cm3
Melting Point: 90℃ (hexane )
Boiling Point: 295.2 °C at 760 mmHg
Flash Point: 192.4 °C
PSA: 37.30000
LogP: 2.33990
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Specification

The Benzylbutanoic aid, with the CAS registry number 5669-16-9, is also known as Benzenepropanoic acid, α-ethyl- (9CI). Its molecular formula is C11H14O2 and its classification code is Drug / Therapeutic Agent. Additionally, its IUPAC name is 2-benzylbutanoic acid.

Other characteristics of the Benzylbutanoic aid can be summarised as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 9.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 96.64; (8)ACD/KOC (pH 7.4): 1.53; (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)Polarizability: 20.3×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.068 g/cm3; (19)Flash Point: 192.4 °C; (20)Enthalpy of Vaporization: 56.49 kJ/mol; (21)Boiling Point: 295.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0007 mmHg at 25°C.

Production method of the Benzylbutanoic aid: It could be obtained by the reactant of (2-benzenesulfonyl-3-benzyl-3-ethyl-oxiranyl)-trimethyl-silane. This reaction needs the reagent of magnesium, bromide-diethyl ether, and the solvent of diethyl ether. The yield is 53 %.

It could be obtained by the reactant of (2-benzenesulfonyl-3-benzyl-3-ethyl-oxiranyl)-trimethyl-silane2-benzyl-2-bromo-1-trimethylsilanyl-butan-1-one

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)C(CC)Cc1ccccc1
2.InChI: InChI=1/C11H14O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,12,13)
3.InChIKey: CYVVFWBKWGJMNQ-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 1068mg/kg (1068mg/kg)   Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961.