Benzylbutanoic aid supplier

Name
Benzylbutanoic aid
EINECS
CAS No. 5669-16-9
Article Data21
CAS DataBase
Density 1.068 g/cm³
Solubility
Melting Point 90℃ (hexane )
Formula C₁₁H₁₄O₂
Boiling Point 295.2 °C at 760 mmHg
Molecular Weight 178.231
Flash Point 192.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzenepropanoic acid, alpha-ethyl- (9CI);Hydrocinnamic acid, alpha-ethyl-;2-Benzylbutanoic acid;alpha-Ethyl-hydrocinnamic acid;
PSA 37.30000
LogP 2.33990

Benzylbutanoic aid 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-silane 2-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.

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Benzylbutanoic aid

Benzylbutanoic aid Specification

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