1,3-diethyl 2-tert-butylpropanedioate

• ChemBase ID: 150570
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: CCOC(=O)C(C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)C(C(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C11H20O4/c1-6-14-9(12)8(11(3,4)5)10(13)15-7-2/h8H,6-7H2,1-5H3
• InChIKey: RJNICNBRGVKNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-tert-butylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-tert-butylpropanedioate
• Synonyms: Diethyl tert-butylmalonate; tert-Butylmalonic acid diethyl ester; 叔丁基丙二酸二乙酯

Database IDs

• CAS Number: 759-24-0
• EC Number: 212-067-5
• MDL Number: MFCD00009152
• Beilstein Number: 1781709
• PubChem SID: 162244731; 24856503
• PubChem CID: 69798

CALCULATED PROPERTIES

• Acid pKa: 14.777336
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2489078
• LogD (pH = 7.4): 2.2489078
• Log P: 2.2489078
• Molar Refractivity: 56.2224 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104 °C/11 mmHg(lit.); 102-104°C/11mm
• Flash Point: 199.4 °F; 90°C(194°F); 93 °C
• Density: 0.978; 1.014 g/mL at 25 °C(lit.)
• Refractive Index: 1.4250; n20/D 1.425(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%; 97%
• Linear Formula: (CH3)3CCH(COOC2H5)2

DETAILS

Sigma Aldrich - 278041

Packaging
5 g in glass bottle