ethyl cyclopropanecarboxylate

• ChemBase ID: 89703
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O=C(C1CC1)OCC
• Canonical SMILES: CCOC(=O)C1CC1
• InChI: InChI=1S/C6H10O2/c1-2-8-6(7)5-3-4-5/h5H,2-4H2,1H3
• InChIKey: LDDOSDVZPSGLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl cyclopropanecarboxylate
• IUPAC Traditional name: ethyl cyclopropanecarboxylate
• Synonyms: Ethyl cyclopropanecarboxylate; ETHYL CYCLOPROPANECARBOXYLATE; Cyclopropanecarboxylic Acid Ethyl Ester; Ethyl Cyclopropanecarboxylate; NSC 60696; Ethyl Cyclopropylcarboxylate; (Ethoxycarbonyl)cyclopropane; Ethyl cyclopropanecarboxylate 98%; 环丙基甲酸乙酯

Database IDs

• CAS Number: 4606-07-9
• EC Number: 225-010-4
• MDL Number: MFCD00001282
• Beilstein Number: 2039752
• PubChem SID: 162076566; 24894458
• PubChem CID: 78351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0591525
• LogD (pH = 7.4): 1.0591525
• Log P: 1.0591525
• Molar Refractivity: 29.5606 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129°C; 129-133 °C(lit.); 133-134°C; 133-134°C
• Flash Point: 18 °C; 18°C; 18°C(64°F); 64.4 °F
• Density: 0.96 g/ml; 0.96 g/mL at 25 °C(lit.); 0.960
• Refractive Index: 1.4200; n20/D 1.420(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• European Hazard Symbols: Flammable (F)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R:11
• Safety Statements: 16; 26-37; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: C3H5CO2C2H5

DETAILS

Sigma Aldrich - E21604

Packaging
25 g in glass bottle

Toronto Research Chemicals - E909050

Reagent used in the addition of cyclopropane.

REFERENCES

• Cave, C., et al.: Eur. J. Med. Chem., 25, 75 (1990)
• Kiyama, R., et al.: Chem. Pharm. Bull., 43, 960 (1990)
• Humphries, P., et al.: Bioorg. Med. Chem. Lett., 16, 6120 (1990)
• Annulation reagent for the conversion of aromatics to 2-methylindanones under Friedel-Crafts conditions: J. Am. Chem. Soc., 99, 5508 (1977); J. Org. Chem., 46, 3758 (1981):