1,1-diethyl cyclobutane-1,1-dicarboxylate

• ChemBase ID: 81867
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: O=C(C1(C(=O)OCC)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1(CCC1)C(=O)OCC
• InChI: InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3
• InChIKey: JPNJEJSZSMXWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl cyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl cyclobutane-1,1-dicarboxylate
• Synonyms: Diethyl cyclobutane-1,1-dicarboxylate; DIETHYL 1,1-CYCLOBUTANEDICARBOXYLATE; Diethyl cyclobutane-1,1-dicarboxylate; 1,1-Cyclobutanedicarboxylic acid diethyl ester; Diethyl 1,1-cyclobutanedicarboxylate; 1,1-diethyl cyclobutane-1,1-dicarboxylate; 1,1-Cyclobutanedicarboxylic Acid 1,1-Diethyl Ester; NSC 9017; 环丁基-1,1-二羧酸二乙酯; 1,1-环丁烷-乙二酸二乙酯

Database IDs

• CAS Number: 3779-29-1
• EC Number: 223-239-4
• MDL Number: MFCD00019261
• Beilstein Number: 2050195
• PubChem SID: 24857254; 162068986
• PubChem CID: 77410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7541301
• LogD (pH = 7.4): 1.7541301
• Log P: 1.7541301
• Molar Refractivity: 49.8975 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol,
• Apperance: Colourless Oil
• Melting Point: 54 - 57°C
• Boiling Point: 104-105 °C/12 mmHg(lit.); 96-98°C/8mm
• Flash Point: 192.2 °F; 89 °C; 89°C(192°F)
• Density: 1.05 g/mL at 20 °C(lit.); 1.050
• Refractive Index: 1.4360
• Hydrophobicity(logP): 1.94

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• 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); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C10H16O4

DETAILS

MP Biomedicals - 05211954

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 28690

Packaging
25 mL in glass bottle

Toronto Research Chemicals - D444170

Intermediate in the production of Carboplatin

REFERENCES

• Miyadera, A., et al.: Chem. Pharm. Bull., 48, 563 (2000)
• Tavares, F., et al.: J. Med. Chem., 47, 5057 (2000)
• Sun, D., et al.: Bioorg. Med. Chem. Lett., 19, 1522 (2000)