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

• ChemBase ID: 87121
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: O=C(C(=C(C)C)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(=C(C)C)C(=O)OCC
• InChI: InChI=1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3
• InChIKey: WEISAZNMMVPNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(propan-2-ylidene)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(propan-2-ylidene)propanedioate
• Synonyms: Isopropylidenemalonic acid diethyl ester; Diethyl 2-(1-methylethylidene)malonate; Diethyl isopropylidenemalonate; Diethyl 2-(propan-2-ylidene)malonate; 亚异丙基丙二酸二乙酯

Database IDs

• CAS Number: 6802-75-1
• EC Number: 229-876-4
• MDL Number: MFCD00009147
• Beilstein Number: 1776122
• PubChem SID: 24881575; 162074237; 24856502
• PubChem CID: 81255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2222574
• LogD (pH = 7.4): 2.2222574
• Log P: 2.2222574
• Molar Refractivity: 52.3566 cm^3
• Polarizability: 20.474598 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-126°C/12mm; 175-178 °C/120 mmHg(lit.)
• Flash Point: 109°C(228°F); 176 °F; 80 °C
• Density: 1.021; 1.021 g/mL at 25 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.451; n20/D 1.451(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)2C=C(COOC2H5)2

DETAILS

Sigma Aldrich - 278033

Packaging
5, 25 g in glass bottle