(1,4-13C2)butane-2,3-dione

• ChemBase ID: 135871
• Molecular Formular: C4H6O2
• Molecular Mass: 88.07454968
• Monoisotopic Mass: 88.04348911
• SMILES: [13CH3]C(=O)C(=O)[13CH3]
• Canonical SMILES: [13CH3]C(=O)C(=O)[13CH3]
• InChI: InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3/i1+1,2+1
• InChIKey: QSJXEFYPDANLFS-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-^1^3C₂)butane-2,3-dione
• IUPAC Traditional name: (1,4-^1^3C₂)butane-2,3-dione
• Synonyms: Biacetyl-1,4-13C2; Diacetyl-1,4-13C2; 2,3-Butanedione-1,4-13C2; 二乙酰-1,4-13C2; 双乙酰-1,4-13C2; 2,3-丁二酮-1,4-13C2

Database IDs

• CAS Number: 1173018-75-1
• MDL Number: MFCD12546072
• PubChem SID: 162230142
• PubChem CID: 71309459

CALCULATED PROPERTIES

• Acid pKa: 15.977073
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39549947
• LogD (pH = 7.4): 0.39549947
• Log P: 0.39549947
• Molar Refractivity: 21.5408 cm^3
• Polarizability: 8.28327 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88 °C
• Flash Point: 44.6 °F; 7 °C
• Density: 1.003 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2346
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H332-H315-H318-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• RID/ADR: UN 2346 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 88.06 by atom % calculation
• Linear Formula: 13CH3COCO13CH3

DETAILS

Sigma Aldrich - 708038

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.