Propanedioic acid, 2-pentyl-, 1,3-diethyl ester supplier

Name
DIETHYL PENTYLMALONATE
EINECS 227-997-7
CAS No. 6065-59-4
Article Data29
CAS DataBase
Density 0.984 g/cm³
Solubility
Melting Point
Formula C₁₂H₂₂O₄
Boiling Point 263.3 °C at 760 mmHg
Molecular Weight 230.304
Flash Point 116.5 °C
Transport Information
Appearance
Safety 23-24/25
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Malonicacid, pentyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid, pentyl-, diethylester (9CI);2-Pentylmalonic acid diethyl ester;Diethyl 2-pentylmalonate;Diethyl 2-pentylpropanedicarboxylate;Diethyl amylmalonate;Diethylpentylmalonate;NSC 30682;Pentylmalonic acid diethyl ester;
PSA 52.60000
LogP 2.30910

Propanedioic acid, 2-pentyl-, 1,3-diethyl ester Specification

This chemical is called Propanedioic acid, 2-pentyl-, 1,3-diethyl ester, and its IUPAC name is diethyl 2-pentylpropanedioate. With the molecular formula of C₁₂H₂₂O₄, its molecular weight is 230.30. The CAS registry number of this chemical is 6065-59-4.

Other characteristics of the Propanedioic acid, 2-pentyl-, 1,3-diethyl ester can be summarised as followings: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 152.66; (6)ACD/BCF (pH 7.4): 152.66; (7)ACD/KOC (pH 5.5): 1272.67; (8)ACD/KOC (pH 7.4): 1272.67; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 61.15 cm³; (15)Molar Volume: 233.9 cm³; (16)Polarizability: 24.24×10^-24cm³; (17)Surface Tension: 31.9 dyne/cm; (18)Density: 0.984 g/cm³; (19)Flash Point: 116.5 °C; (20)Enthalpy of Vaporization: 50.11 kJ/mol; (21)Boiling Point: 263.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0104 mmHg at 25°C.

Uses of this chemical: The Propanedioic acid, 2-pentyl-, 1,3-diethyl ester could react with 1H-benzoimidazol-2-ylamine, and obtain the 4-Hydroxy-3-n-pentylpyrimido[1,2-a]benzimidazol-2-on. The yield is 79 %.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)C(C(=O)OCC)CCCCC
2.InChI: InChI=1/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H
3.InChIKey: OQFYXOBMUBGANU-UHFFFAOYAG

Product Name

DIETHYL PENTYLMALONATE

Propanedioic acid, 2-pentyl-, 1,3-diethyl ester Specification

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