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39971-36-3

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Basic Information
CAS No.: 39971-36-3
Name: methyl 5-acetyl-2-methoxybenzoate
Article Data: 20
Molecular Structure:
Molecular Structure of 39971-36-3 (methyl 5-acetyl-2-methoxybenzoate)
Formula: C11H12O4
Molecular Weight: 208.214
Synonyms: o-Anisicacid, 5-acetyl-, methyl ester (6CI);5-Acetyl-o-anisic acid methyl ester;Methyl 2-methoxy-5-acetylbenzoate;Methyl 5-acetyl-2-methoxybenzoate;Methyl5-acetyl-o-anisate;
EINECS: 254-721-2
Density: 1.138 g/cm3
Boiling Point: 336 °C at 760 mmHg
Flash Point: 148.9 °C
PSA: 52.60000
LogP: 1.68440
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Specification

The Benzoic acid,5-acetyl-2-methoxy-, methyl ester is an organic compound with the formula C11H12O4. With the CAS registry number 39971-36-3, the IUPAC name of this chemical is methyl 5-acetyl-2-methoxybenzoate.

Physical properties about Benzoic acid,5-acetyl-2-methoxy-, methyl ester are: (1)ACD/LogP: 1.92; (2)ACD/LogD (pH 5.5): 1.92; (3)ACD/LogD (pH 7.4): 1.92; (4)ACD/BCF (pH 5.5): 17.03; (5)ACD/BCF (pH 7.4): 17.03; (6)ACD/KOC (pH 5.5): 264.81; (7)ACD/KOC (pH 7.4): 264.81; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.51; (12)Molar Refractivity: 54.73 cm3; (13)Molar Volume: 182.8 cm3; (14)Polarizability: 21.69×10-24cm3; (15)Surface Tension: 37.9 dyne/cm; (16)Density: 1.138 g/cm3; (17)Flash Point: 148.9 °C; (18)Enthalpy of Vaporization: 57.91 kJ/mol; (19)Boiling Point: 336 °C at 760 mmHg; (20)Vapour Pressure: 0.000115 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(OC)c(C(=O)OC)c1)C
(2)InChI: InChI=1/C11H12O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h4-6H,1-3H3
(3)InChIKey: KPDRDAXDDZAPHS-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C11H12O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h4-6H,1-3H3
(5)Std. InChIKey: KPDRDAXDDZAPHS-UHFFFAOYSA-N