(1-13C)propanoyl (1-13C)propanoate

• ChemBase ID: 136439
• Molecular Formular: C6H10O3
• Molecular Mass: 132.12710968
• Monoisotopic Mass: 132.06970386
• SMILES: CC[13C](=O)O[13C](=O)CC
• Canonical SMILES: CC[13C](=O)O[13C](=O)CC
• InChI: InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3/i5+1,6+1
• InChIKey: WYVAMUWZEOHJOQ-MPOCSFTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)propanoyl (1-^1^3C)propanoate
• IUPAC Traditional name: (1-^1^3C)propanoyl (1-^1^3C)propanoate
• Synonyms: Propanoic anhydride-1,1′-13C2; Propionic anhydride-1,1′-13C2

Database IDs

• MDL Number: MFCD19704760
• PubChem SID: 162230709
• PubChem CID: 71309812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0885522
• LogD (pH = 7.4): 1.0885522
• Log P: 1.0885522
• Molar Refractivity: 31.3358 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.030 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 1
• Risk Statements: 34
• Safety Statements: 26-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 132.11 by atom % calculation
• Linear Formula: (CH3CH213CO)2O

DETAILS

Sigma Aldrich - 730718

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.