CAS No.120-50-3,Isobutyl benzoate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	120-50-3
Name:	Isobutyl benzoate
Article Data:	70
Cas Database

Formula:	C₁₁H₁₄O₂
Molecular Weight:	178.231
Synonyms:	Benzoicacid, isobutyl ester (6CI,7CI,8CI);2-Methylpropyl benzoate;Benzoic acidiso-butyl ester;Isobutyl benzoate;NSC 6580;
EINECS:	204-401-3
Density:	1.005 g/cm³
Boiling Point:	241.1 °C at 760 mmHg
Flash Point:	101.4 °C
Appearance:	clear colorless liquid
Safety:	24/25
PSA:	26.30000
LogP:	2.49940

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Specification

The Benzoic acid, 2-methylpropyl ester, with the CAS registry number of 120-50-3, is also known as Isobutyl benzoate. It belongs to the product categories of Organics; Alphabetical Listings; Flavors and Fragrances; I-L; C10 to C11; Carbonyl Compounds; Esters. Its EINECS registry number is 204-401-3. This chemical's molecular formula is C₁₁H₁₄O₂ and molecular weight is 178.23. What's more, its IUPAC name is 2-Methylpropyl benzoate. During using it, you should avoid contacting with skin and eyes.

Physical properties about Benzoic acid, 2-methylpropyl ester are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 324.03; (6)ACD/BCF (pH 7.4): 324.03; (7)ACD/KOC (pH 5.5): 2181.16; (8)ACD/KOC (pH 7.4): 2181.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 51.88 cm³; (15)Molar Volume: 177.2 cm³; (16)Surface Tension: 34.2 dyne/cm; (17)Density: 1.005 g/cm³; (18)Flash Point: 101.4 °C; (19)Enthalpy of Vaporization: 47.8 kJ/mol; (20)Boiling Point: 241.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0366 mmHg at 25 °C.

Preparation of Benzoic acid, 2-methylpropyl ester: this chemical is prepared by reaction of Benzoyl chloride with 2-Methyl-propan-1-ol. The reaction needs reagent 30 % aqueous sodium (or potassium) hydroxide and solvent Tetrabutylammonium chloride. The reaction time is 7.5 minutes with reaction temperature of 0 °C. The yield is about 91 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(C)C)c1ccccc1
(2) InChI: InChI=1/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
(3) InChIKey: KYZHGEFMXZOSJN-UHFFFAOYAM

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	4800mg/kg (4800mg/kg)		Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994.
rat	LD50	oral	5600mg/kg (5600mg/kg)		Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994.