CAS No.14007-02-4,N-BUTYL MANDELATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	14007-02-4
Name:	N-BUTYL MANDELATE
Article Data:	16

Formula:	C₁₂H₁₆O₃
Molecular Weight:	208.257
Synonyms:	Mandelicacid, butyl ester (6CI,8CI);(?à)-n-Butyl mandelate;AI 3-1789;Butyl 2-hydroxy-2-phenylacetate;Butylmandelate;NSC 406147;
EINECS:	237-810-0
Density:	1.095 g/cm³
Boiling Point:	314.1 °C at 760 mmHg
Flash Point:	128.3 °C
Solubility:	3700 mg/L 37 °C in water
PSA:	46.53000
LogP:	2.06330

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Specification

This chemical is called Benzeneacetic acid, alpha-hydroxy-, butyl ester, and it can also be named as Butyl mandelate. With the molecular formula of C₁₂H₁₆O₃, its molecular weight is 208.25. The CAS registry number of this chemical is 14007-02-4.

Other characteristics of the Benzeneacetic acid, alpha-hydroxy-, butyl ester can be summarised as followings: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 46.34; (6)ACD/BCF (pH 7.4): 46.34; (7)ACD/KOC (pH 5.5): 542.13; (8)ACD/KOC (pH 7.4): 542.12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 57.64 cm³; (15)Molar Volume: 190 cm³; (16)Polarizability: 22.85×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.095 g/cm³; (19)Flash Point: 128.3 °C; (20)Enthalpy of Vaporization: 58.62 kJ/mol; (21)Boiling Point: 314.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000203 mmHg at 25°C.

Production method of this chemical: The Benzeneacetic acid, alpha-hydroxy-, butyl ester could be obtained by the reactant of hydroxy-phenyl-acetic acid and butan-1-ol. This reaction needs the catalyst of TiO₂/SO₄^2-. The yield is 94 %. In addition, this reaction should be taken for 2 hours at the temperature of 110 °C.

Uses of this chemical: The Benzeneacetic acid, alpha-hydroxy-, butyl ester could react with acetic acid anhydride, and obtain the acetoxy-phenyl-acetic acid butyl ester. This reaction needs the reagent of triethylamine. The yield is 91 %. In addition, this reaction should be taken for 24 hours at the ambient temperature.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCC)C(O)c1ccccc1
2.InChI: InChI=1/C12H16O3/c1-2-3-9-15-12(14)11(13)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3
3.InChIKey: QLVXFMSPNHAPMO-UHFFFAOYAJ