(2-13C)propan-2-one

• ChemBase ID: 135780
• Molecular Formular: C3H6O
• Molecular Mass: 59.07179484
• Monoisotopic Mass: 59.04521965
• SMILES: C[13C](=O)C
• Canonical SMILES: C[13C](=O)C
• InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i3+1
• InChIKey: CSCPPACGZOOCGX-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)propan-2-one
• IUPAC Traditional name: (2-^1^3C)propan-2-one
• Synonyms: Acetone-2-13C,d6; Acetone-2-13C; 丙酮-2-13C,d6; 丙酮-2-13C

Database IDs

• CAS Number: 32479-94-0; 3881-06-9
• MDL Number: MFCD08702906; MFCD00069967
• PubChem SID: 162230052; 24858022
• PubChem CID: 11007810

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; -19 °C; -2.2 °F
• Density: 0.804 g/mL at 25 °C; 0.885 g/mL at 25 °C
• Refractive Index: n20/D 1.359(lit.)
• Vapor Pressure: 184 mmHg ( 20 °C)
• Vapor Density: 2 (vs air)
• Mass Shift: M+1; M+7

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
• Explode Limits: 13.2 %
• 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: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 59.07 by atom % calculation; mol wt 64.98 by atom % calculation
• Linear Formula: CD313COCD3; CH313COCH3

DETAILS

Sigma Aldrich - 299197

Packaging
1 g in ampule
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.

Sigma Aldrich - 633232

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.