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Name |
Benzeneacetic acid, alpha-hydroxy-, butyl ester |
EINECS | 237-810-0 |
CAS No. | 14007-02-4 | Density | 1.095 g/cm3 |
PSA | 46.53000 | LogP | 2.06330 |
Solubility | 3700 mg/L 37 °C in water | Melting Point |
N/A |
Formula | C12H16O3 | Boiling Point | 314.1 °C at 760 mmHg |
Molecular Weight | 208.257 | Flash Point | 128.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Mandelicacid, butyl ester (6CI,8CI);(?à)-n-Butyl mandelate;AI 3-1789;Butyl 2-hydroxy-2-phenylacetate;Butylmandelate;NSC 406147; |
Article Data | 16 |
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/SO42-. 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