ethyl 2-methylcyclopropane-1-carboxylate

• ChemBase ID: 85681
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O=C(C1CC1C)OCC
• Canonical SMILES: CCOC(=O)C1CC1C
• InChI: InChI=1S/C7H12O2/c1-3-9-7(8)6-4-5(6)2/h5-6H,3-4H2,1-2H3
• InChIKey: JWYSLVLBKXDZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylcyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 2-methylcyclopropane-1-carboxylate
• Synonyms: Ethyl 2-methylcyclopropanecarboxylate; Ethyl 2-methylcyclopropane-1-carboxylate; 2-甲基环丙烷-1-羧酸乙酯

Database IDs

• CAS Number: 20913-25-1
• EC Number: 244-113-5
• MDL Number: MFCD00009943
• PubChem SID: 162072797
• PubChem CID: 89405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3461716
• LogD (pH = 7.4): 1.3461716
• Log P: 1.3461716
• Molar Refractivity: 34.1092 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 107.6 °F; 42 °C

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H12O2