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4361-06-2

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Basic Information
CAS No.: 4361-06-2
Name: Isobutylmalonic acid
Article Data: 19
Molecular Structure:
Molecular Structure of 4361-06-2 (Isobutylmalonic acid)
Formula: C7H12O4
Molecular Weight: 160.17
Synonyms: Malonicacid, isobutyl- (6CI,8CI);Propanedioic acid, (2-methylpropyl)- (9CI);3-Methyl-1,1-butanedicarboxylic acid;NSC 128065;
EINECS: 224-444-1
Density: 1.194 g/cm3
Melting Point: 112°C (rough estimate)
Boiling Point: 323.8 °C at 760 mmHg
Flash Point: 163.9 °C
PSA: 74.60000
LogP: 0.81790
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Specification

The Isobutylmalonic acid, with the CAS registry number of 4361-06-2, is also known as Propanedioic acid, 2-(2-methylpropyl)-. Its EINECS registry number is 224-444-1. This chemical's molecular formula is C7H12O4 and molecular weight is 160.16778. What's more, its IUPAC name is 2-(2-Methylpropyl)propanedioic acid.

Physical properties about Isobutylmalonic acid are: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.13; (4)ACD/LogD (pH 7.4): -3.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 37.52 cm3; (15)Molar Volume: 134 cm3; (16)Surface Tension: 45.8 dyne/cm; (17)Density: 1.194 g/cm3; (18)Flash Point: 163.9 °C; (19)Enthalpy of Vaporization: 62.2 kJ/mol; (20)Boiling Point: 323.8 °C at 760 mmHg; (21)Vapour Pressure: 5.2E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(C(=O)O)CC(C)C
(2) InChI: InChI=1/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
(3) InChIKey: FTKIARCSSZWRFJ-UHFFFAOYAO