1-(oxetan-3-yl)propan-2-one

• ChemBase ID: 136367
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC(=O)CC1COC1
• Canonical SMILES: CC(=O)CC1COC1
• InChI: InChI=1S/C6H10O2/c1-5(7)2-6-3-8-4-6/h6H,2-4H2,1H3
• InChIKey: BDJGRLUDPHSZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxetan-3-yl)propan-2-one
• IUPAC Traditional name: 1-(oxetan-3-yl)propan-2-one
• Synonyms: 1-(3-Oxetanyl)acetone

Database IDs

• MDL Number: MFCD14586416
• PubChem SID: 162230637
• PubChem CID: 53484290

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.053739786
• LogD (pH = 7.4): -0.053739786
• Log P: -0.053739786
• Molar Refractivity: 30.1428 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.239565
• H Acceptors: 2

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C6H10O2

DETAILS

Sigma Aldrich - L500127

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
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