(2,2,4,4-2H4)cyclobutan-1-one

• ChemBase ID: 136484
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: C1CCC1=O
• Canonical SMILES: O=C1CCC1
• InChI: InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
• InChIKey: SHQSVMDWKBRBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,4,4-^2H₄)cyclobutan-1-one
• IUPAC Traditional name: (2,2,4,4-^2H₄)cyclobutan-1-one
• Synonyms: Cyclobutanone-2,2,4,4-d4

Database IDs

• CAS Number: 13221-54-0
• MDL Number: MFCD19687006
• PubChem SID: 162230754
• PubChem CID: 71309851

CALCULATED PROPERTIES

• Acid pKa: 19.567911
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.59905696
• LogD (pH = 7.4): 0.59905696
• Log P: 0.59905696
• Molar Refractivity: 19.0454 cm^3
• Polarizability: 7.445063 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99 °C(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 0.989 g/mL at 25 °C(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 95 atom % D
• Mol. Weight: mol wt 73.91 by atom % calculation
• Empirical Formula (Hill Notation): C4D4H2O

DETAILS

Sigma Aldrich - 729914

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.