1,1-diethyl cyclopropane-1,1-dicarboxylate

• ChemBase ID: 22366
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C1CC1(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CC1)C(=O)OCC
• InChI: InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3
• InChIKey: KYYUCZOHNYSLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl cyclopropane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl cyclopropane-1,1-dicarboxylate
• Synonyms: Diethyl 1,1-cyclopropane dicarboxyliate; Diethyl cyclopropane-1,1-dicarboxylate; Cyclopropane-1,1-dicarboxylic diethyl ester; 1,1-diethyl cyclopropane-1,1-dicarboxylate; 1,1-Cyclopropanedicarboxylic Acid, 1,1-Diethyl Ester; 1,1-Bis(ethoxycarbonyl)cyclopropane; 1,1-Dicarbethoxycyclopropane; Diethyl 1,1-Cyclopropanedicarboxylate; Ethyl 1,1-Cyclopropanedicarboxylate; NSC 21376; Diethyl 1,1-Cyclopropanedicarboxylate; diethyl cyclopropane-1,1-dicarboxylate; 1,1-环丙基二羧酸二乙酯

Database IDs

• CAS Number: 1559-02-0
• EC Number: 216-321-6
• MDL Number: MFCD00001283
• Beilstein Number: 2049509
• PubChem SID: 24848824; 160985673
• PubChem CID: 73790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3095614
• LogD (pH = 7.4): 1.3095614
• Log P: 1.3095614
• Molar Refractivity: 45.2965 cm^3
• Polarizability: 18.185108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94=96°C/10mm; 94-96 °C/10 mmHg(lit.); 94-96°C/10mm
• Flash Point: 188.6 °F; 87 °C; 87°C(189°F)
• Density: 1.055; 1.055 g/mL at 25 °C(lit.)
• Refractive Index: 1.433; 1.4330; n20/D 1.433; n20/D 1.433(lit.)
• Hydrophobicity(logP): 1.381

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Contains: ~0.05% hydroquinone monomethyl ether as stabilizer
• Linear Formula: C3H4(CO2C2H5)2

DETAILS

Sigma Aldrich - 147710

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 29920

Other Notes
Review of electrophilic cyclopropanes1