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51115-63-0

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Basic Information
CAS No.: 51115-63-0
Name: 2-methylbutyl salicylate
Molecular Structure:
Molecular Structure of 51115-63-0 (2-methylbutyl salicylate)
Formula: C12H16O3
Molecular Weight: 208.2536
Synonyms: 2-Methylbutylsalicylate;
EINECS: 256-972-3
Density: 1.083 g/cm3
Boiling Point: 281.5 °C at 760 mmHg
Flash Point: 109.9 °C
PSA: 46.53000
LogP: 2.59510
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Specification

The Benzoic acid,2-hydroxy-, 2-methylbutyl ester, also known as 2-Methylbutyl salicylate, is the organic compound with the formula C12H16O3. Its EINECS registry number is 256-972-3. With the CAS registry number 51115-63-0, its IUPAC name is 2-methylbutyl 2-hydroxybenzoate.

Physical properties of Benzoic acid,2-hydroxy-, 2-methylbutyl ester: (1)ACD/LogP: 4.18; (2)ACD/LogD (pH 5.5): 4.17; (3)ACD/LogD (pH 7.4): 4.11; (4)ACD/BCF (pH 5.5): 876.24; (5)ACD/BCF (pH 7.4): 746.77; (6)ACD/KOC (pH 5.5): 4442.8; (7)ACD/KOC (pH 7.4): 3786.38; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 58.39 cm3; (13)Molar Volume: 192.1 cm3; (14)Surface Tension: 40.1 dyne/cm; (15)Density: 1.083 g/cm3; (16)Flash Point: 109.9 °C; (17)Enthalpy of Vaporization: 54.12 kJ/mol; (18)Boiling Point: 281.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00208 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)COC(=O)C1=CC=CC=C1O
(2)InChI: InChI=1S/C12H16O3/c1-3-9(2)8-15-12(14)10-6-4-5-7-11(10)13/h4-7,9,13H,3,8H2,1-2H3
(3)InChIKey: LCMNCRZMVCRJNZ-UHFFFAOYSA-N