(1,2,3-13C3)propan-2-one

• ChemBase ID: 148608
• Molecular Formular: C3H6O
• Molecular Mass: 61.05710451
• Monoisotopic Mass: 61.05192933
• SMILES: [13CH3][13C](=O)[13CH3]
• Canonical SMILES: [13CH3][13C](=O)[13CH3]
• InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1+1,2+1,3+1
• InChIKey: CSCPPACGZOOCGX-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propan-2-one
• IUPAC Traditional name: (1,2,3-^1^3C₃)propan-2-one
• Synonyms: Acetone-13C3; 丙酮-13C3

Database IDs

• CAS Number: 93628-01-4
• MDL Number: MFCD00083865
• PubChem SID: 24872674; 162242783
• PubChem CID: 11434908

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: 0.832 g/mL at 25 °C
• Refractive Index: n20/D 1.359(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1090
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-37/38-41
• Safety Statements: 9-16-23-33
• 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: 99 atom % 13C
• Mol. Weight: mol wt 61.03 by atom % calculation
• Linear Formula: 13CH313CO13CH3

DETAILS

Sigma Aldrich - 491667

Packaging
250 mg in ampule
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.