1,3-diethyl 2,2-dibutylpropanedioate

• ChemBase ID: 107814
• Molecular Formular: C15H28O4
• Molecular Mass: 272.38042
• Monoisotopic Mass: 272.19875938
• SMILES: CCCCC(CCCC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCCC(C(=O)OCC)(C(=O)OCC)CCCC
• InChI: InChI=1S/C15H28O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5-12H2,1-4H3
• InChIKey: WHKKUUPZLWUOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,2-dibutylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2,2-dibutylpropanedioate
• Synonyms: Diethyl dibutylmalonate; Di-n-butylmalonic acid diethyl ester; Diethyl di-n-butylmalonate; DIETHYL DIBUTYLMALONATE; 二丁基丙二酸二乙酯; 二正丁基丙二酸二乙酯

Database IDs

• CAS Number: 596-75-8
• EC Number: 209-890-7
• MDL Number: MFCD00026842
• Beilstein Number: 518421
• PubChem SID: 162095475; 24873759
• PubChem CID: 69000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.440699
• LogD (pH = 7.4): 4.440699
• Log P: 4.440699
• Molar Refractivity: 74.7047 cm^3
• Polarizability: 29.894516 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/12 mmHg(lit.); 150°C/12mm
• Density: 0.945 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.4330; n20/D 1.433(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98+%
• Linear Formula: [CH3(CH2)3]2C(CO2C2H5)2

DETAILS

MP Biomedicals - 05205106

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 514446

Packaging
25 g in glass bottle