1,3-diethyl 2-(propan-2-yl)propanedioate

• ChemBase ID: 53536
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C(C(=O)OCC)(C(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C(C)C
• InChI: InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
• InChIKey: BYQFBFWERHXONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(propan-2-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-isopropylpropanedioate
• Synonyms: Diethyl isopropylmalonate; Diethyl isopropylmalonate; Isopropylmalonic acid diethyl ester; 1,3-diethyl 2-(propan-2-yl)propanedioate; 异丙基丙二酸二乙酯

Database IDs

• CAS Number: 759-36-4
• EC Number: 212-068-0
• MDL Number: MFCD00040491
• Beilstein Number: 1101711
• PubChem SID: 24858756; 162058299
• PubChem CID: 12966

CALCULATED PROPERTIES

• Acid pKa: 14.259959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9488608
• LogD (pH = 7.4): 1.9488608
• Log P: 1.9488608
• Molar Refractivity: 51.7473 cm^3
• Polarizability: 20.722631 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/12mm; 102-104°C/12mm; 62 °C/0.35 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C; 92°C(197°F)
• Density: 0.981; 0.981 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210; n20/D 1.42(lit.)
• Hydrophobicity(logP): 2.584

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 1
• TSCA Listed: false; 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: ≥98%; 95%; 98+%
• Linear Formula: (CH3)2CHCH(COOC2H5)2

DETAILS

Sigma Aldrich - 309893

Packaging
25 mL in glass bottle