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Basic Information
CAS No.: 130516-25-5
Name: BENZYL 2-HYDROXYBUTYRATE
Article Data: 6
Molecular Structure:
Molecular Structure of 130516-25-5 (BENZYL 2-HYDROXYBUTYRATE)
Formula: C11H14O3
Molecular Weight: 194.23
Synonyms: Benzyl 2-hydroxybutyrate;Benzyl 2-hydroxybutanoate;
Density: 1.121 g/cm3
Boiling Point: 296.3 °C at 760 mmHg
Flash Point: 122 °C
PSA: 46.53000
LogP: 1.50070
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Specification

The Butanoic acid,2-hydroxy-,phenylmethyl ester, with the CAS registry number of 130516-25-5, is also known as Benzyl 2-hydroxybutyrate. The molecular formula of this chemical is C11H14O3 and its molecular weight is 194.23. What's more, its systematic name is Benzyl 2-hydroxybutanoate.

Physical properties about Butanoic acid,2-hydroxy-,phenylmethyl ester are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.58; (6)ACD/BCF (pH 7.4): 11.58; (7)ACD/KOC (pH 5.5): 200.91; (8)ACD/KOC (pH 7.4): 200.91; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 52.96 cm3; (15)Molar Volume: 173.1 cm3; (16)Polarizability: 20.99×10-24 cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.121 g/cm3; (19)Flash Point: 122 °C; (20)Enthalpy of Vaporization: 56.62 kJ/mol; (21)Boiling Point: 296.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000651 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCC(O)C(=O)OCc1ccccc1
(2) InChI: InChI=1/C11H14O3/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3
(3) InChIKey: HTOPVOTYQCSGNP-UHFFFAOYAW