1,1-dimethyl cyclopropane-1,1-dicarboxylate

• ChemBase ID: 88174
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: O(C(=O)C1(C(=O)OC)CC1)C
• Canonical SMILES: COC(=O)C1(CC1)C(=O)OC
• InChI: InChI=1S/C7H10O4/c1-10-5(8)7(3-4-7)6(9)11-2/h3-4H2,1-2H3
• InChIKey: PWLLZZMFFZUSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl cyclopropane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-dimethyl cyclopropane-1,1-dicarboxylate
• Synonyms: Dimethyl 1,1-cyclopropanedicarboxylate; 1,1-dimethyl cyclopropane-1,1-dicarboxylate; 1,1-Bis(methoxycarbonyl)cyclopropane; Dimethyl cyclopropane-1,1-dicarboxylate; 1,1-CYCLOPROPANEDICARBOXYLIC ACID DIMETHYL ESTER; 1,1-环丙烷二甲酸二甲酯

Database IDs

• CAS Number: 151444-20-1; 6914-71-2
• EC Number: 414-240-2
• MDL Number: MFCD00192079
• PubChem SID: 162075198; 24865822
• PubChem CID: 2769539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.59594554
• LogD (pH = 7.4): 0.59594554
• Log P: 0.59594554
• Molar Refractivity: 35.7993 cm^3
• Polarizability: 14.54669 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196-198 °C(lit.); 196-198°C
• Flash Point: 203 °F; 95 °C; 95°C
• Density: 1.147; 1.147 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.441(lit.)
• Hydrophobicity(logP): 0.323

Safety Information

• Storage Warning: Irritant
• German water hazard class: 1
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: C3H4(CO2CH3)2

DETAILS

Sigma Aldrich - 412783

Packaging
50 mL in glass bottle