• ChemBase ID: 135306
• Molecular Formular: C3H6O
• Molecular Mass: 60.078901
• Monoisotopic Mass: 60.04611119
• SMILES: CC(=[18O])C
• Canonical SMILES: CC(=[18O])C
• InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i4+2
• InChIKey: CSCPPACGZOOCGX-DOMIDYPGSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Acetone-18O; 丙酮-18O

Database IDs

• CAS Number: 7217-26-7
• MDL Number: MFCD04118243
• PubChem SID: 162229581
• PubChem CID: 11636788

CALCULATED PROPERTIES

• Acid pKa: 19.51124
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.106279805
• LogD (pH = 7.4): 0.106279805
• Log P: 0.106279805
• Molar Refractivity: 16.1948 cm^3
• Polarizability: 6.329682 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -94 °C(lit.)
• Boiling Point: 56 °C(lit.)
• Flash Point: 1.4 °F; -17 °C
• Density: 0.816 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1090
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-66-67
• Safety Statements: 9-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1090 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Isotopic Purity: 90 atom % 18O
• Mol. Weight: mol wt 59.69 g/mol by atom % calculation
• Linear Formula: CH3C18OCH3

DETAILS

Sigma Aldrich - 609897

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.