cyclobutanecarboxylic acid

• ChemBase ID: 8749
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCC1
• InChI: InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)
• InChIKey: TXWOGHSRPAYOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutanecarboxylic acid
• IUPAC Traditional name: cyclobutanecarboxylic acid
• Synonyms: Cyclobutanecarboxylic acid; Cyclobutanecarboxylic acid; 环丁烷甲酸

Database IDs

• CAS Number: 3721-95-7
• EC Number: 223-072-7
• MDL Number: MFCD00001323
• Beilstein Number: 1816777
• PubChem SID: 160972056; 24857246; 24893172
• PubChem CID: 19494

CALCULATED PROPERTIES

• Acid pKa: 4.5941877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.045387715
• LogD (pH = 7.4): -1.7303087
• Log P: 1.0010191
• Molar Refractivity: 24.6439 cm^3
• Polarizability: 9.765654 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 to -7.5°C; -20°C; -7.5 °C(lit.); -7.5°C
• Boiling Point: 194-195°C; 195 °C(lit.); 195°C
• Flash Point: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• Density: 1.047; 1.047 g/mL at 25 °C(lit.); 1.055
• Refractive Index: 1.4433; n20/D 1.444; n20/D 1.444(lit.)

Safety Information

• Storage Warning: Corrosive; STENCH
• RTECS: GU1335000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: C4H7CO2H

DETAILS

Sigma Aldrich - C95609

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• ɑ-Alkyation of the dilithio-derivative is the first step in a route to 1,2-disubstituted cyclopentenes, and hence, by ozonolysis, 1,5-diketones: Synthesis, 603 (1984):