CAS No.5333-34-6,4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5333-34-6
Name:	4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID
Article Data:	38

Formula:	C₁₂H₁₄O₅
Molecular Weight:	238.24
Synonyms:	4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTANOIC ACID;4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID
Density:	1.211 g/cm³
Melting Point:	159-161 °C
Boiling Point:	432.9 °C at 760 mmHg
Flash Point:	167.7 °C
PSA:	72.83000
LogP:	1.75130

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Specification

The Benzenebutanoic acid,3,4-dimethoxy-g-oxo-, with the CAS registry number 5333-34-6, is also known as 4-(3,4-Dimethoxyphenyl)-4-oxobutyric acid. This chemical's molecular formula is C₁₂H₁₄O₅ and molecular weight is 238.2366. What's more, both its IUPAC name and systematic name are the same which is called 4-(3,4-Dimethoxyphenyl)-4-oxobutanoic acid.

Physical properties about Benzenebutanoic acid,3,4-dimethoxy-g-oxo- are: (1)ACD/LogP: 1.44; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.57; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 61.83 Å²; (12)Index of Refraction: 1.527; (13)Molar Refractivity: 60.46 cm³; (14)Molar Volume: 196.6 cm³; (15)Surface Tension: 44.2 dyne/cm; (16)Density: 1.211 g/cm³; (17)Flash Point: 167.7 °C; (18)Enthalpy of Vaporization: 72.6 kJ/mol; (19)Boiling Point: 432.9 °C at 760 mmHg; (20)Vapour Pressure: 2.92E-08 mmHg at 25 °C; (21)Melting Point: 159-161 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCC(=O)c1cc(OC)c(OC)cc1
(2) InChI: InChI=1/C12H14O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)
(3) InChIKey: BUAYFJKMVBIPKA-UHFFFAOYAP