Diethyl sec-butylmalonate supplier

Name
Diethyl sec-butylmalonate
EINECS 201-463-3
CAS No. 83-27-2
Article Data19
CAS DataBase
Density 0.992 g/cm³
Solubility
Melting Point
Formula C₁₁H₂₀O₄
Boiling Point 247.5 °C at 760 mmHg
Molecular Weight 216.277
Flash Point 103.1 °C
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Malonicacid, sec-butyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid,(1-methylpropyl)-, diethyl ester (9CI);(1-Methylpropyl)propanedioic aciddiethyl ester;Diethyl sec-butylmalonate;NSC 127865;NSC 30679;NSC 41157;sec-Butylmalonic acid, diethyl ester;Diethyl (1-Methylpropyl)malonate;Malonic acid, sec-butyl-, diethyl ester;Propanedioic acid, (1-methylpropyl)-, diethyl ester;
PSA 52.60000
LogP 1.77490

Diethyl sec-butylmalonate Specification

The Diethyl sec-butylmalonate, with the CAS registry number 83-27-2 and EINECS registry number 201-463-3, has the systematic name of diethyl butan-2-ylpropanedioate. And the molecular formula of the chemical is C₁₁H₂₀O₄. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of Diethyl sec-butylmalonate are as followings: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.66; (6)ACD/BCF (pH 7.4): 43.66; (7)ACD/KOC (pH 5.5): 519.51; (8)ACD/KOC (pH 7.4): 519.5; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 56.47 cm³; (15)Molar Volume: 217.8 cm³; (16)Polarizability: 22.38×10^-24cm³; (17)Surface Tension: 31 dyne/cm; (18)Density: 0.992 g/cm³; (19)Flash Point: 103.1 °C; (20)Enthalpy of Vaporization: 48.47 kJ/mol; (21)Boiling Point: 247.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0256 mmHg at 25°C.

Uses of Diethyl sec-butylmalonate: It can react with formaldehyde to produce Diethyl s-butylhydroxymethylmalonate. This reaction will need reagent K₂CO₃, and the menstruum dimethylsulfoxide. The reaction time is 30 hours with ambient temperature, and the yield is about 70%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)C(CC)C
(2)InChI: InChI=1/C11H20O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h8-9H,5-7H2,1-4H3
(3)InChIKey: MIIZSUOEOUHAIZ-UHFFFAOYAK

Product Name

Diethyl sec-butylmalonate

Diethyl sec-butylmalonate Specification

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