ethyl cyclobutanecarboxylate

• ChemBase ID: 148170
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCOC(=O)C1CCC1
• Canonical SMILES: CCOC(=O)C1CCC1
• InChI: InChI=1S/C7H12O2/c1-2-9-7(8)6-4-3-5-6/h6H,2-5H2,1H3
• InChIKey: SMVBADCAMQOTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl cyclobutanecarboxylate
• IUPAC Traditional name: ethyl cyclobutanecarboxylate
• Synonyms: Ethyl cyclobutanecarboxylate; Ethyl cyclobutanecarboxylate; 环丁烷甲酸乙酯

Database IDs

• CAS Number: 14924-53-9
• EC Number: 238-995-0
• MDL Number: MFCD00001321
• Beilstein Number: 1929653
• PubChem SID: 24847152; 162242347
• PubChem CID: 84700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5037212
• LogD (pH = 7.4): 1.5037212
• Log P: 1.5037212
• Molar Refractivity: 34.1616 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

• Boiling Point: 159 °C(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 0.928 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)

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: 95+%; 99%
• Linear Formula: C4H7CO2C2H5

DETAILS

Sigma Aldrich - 113867

Packaging
5, 25 g in glass bottle