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39520-22-4

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Basic Information
CAS No.: 39520-22-4
Name: Dimethyl butylmalonate
Article Data: 12
Molecular Structure:
Molecular Structure of 39520-22-4 (Dimethyl butylmalonate)
Formula: C9H16O4
Molecular Weight: 188.224
Synonyms: Propanedioicacid, butyl-, dimethyl ester (9CI);Butylmalonic acid dimethyl ester;Dimethyl2-butylmalonate;Dimethyl butylmalonate;Dimethyl a-butylmalonate;
EINECS: 254-489-2
Density: 1.02 g/cm3
Boiling Point: 219.6 °C at 760 mmHg
Flash Point: 97.3 °C
PSA: 52.60000
LogP: 1.13880
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Specification

The Dimethyl butylmalonate, with the CAS registry number 39520-22-4 and EINECS registry number, has the IUPAC name of dimethyl 2-butylpropanedioate. It is also called Propanedioic acid, butyl-, dimethyl ester. And the molecular formula of the chemical is C9H16O4.

The characteristics of Dimethyl butylmalonate are as followings: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.425; (8)Molar Refractivity: 47.25 cm3; (9)Molar Volume: 184.4 cm3; (10)Polarizability: 18.73×10-24cm3; (11)Surface Tension: 31.5 dyne/cm; (12)Density: 1.02 g/cm3; (13)Flash Point: 97.3 °C; (14)Enthalpy of Vaporization: 45.6 kJ/mol; (15)Boiling Point: 219.6 °C at 760 mmHg; (16)Vapour Pressure: 0.118 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C(C(=O)OC)CCCC
(2)InChI: InChI=1/C9H16O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h7H,4-6H2,1-3H3
(3)InChIKey: UVCBPUQNMGFVAA-UHFFFAOYAB