(1,2,3-13C3)propanoyl (1,2,3-13C3)propanoate

• ChemBase ID: 136603
• Molecular Formular: C6H10O3
• Molecular Mass: 136.09772903
• Monoisotopic Mass: 136.08312321
• SMILES: [13CH3][13CH2][13C](=O)O[13C](=O)[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13C](=O)O[13C](=O)[13CH2][13CH3]
• InChI: InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: WYVAMUWZEOHJOQ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propanoyl (1,2,3-^1^3C₃)propanoate
• IUPAC Traditional name: (1,2,3-^1^3C₃)propanoyl (1,2,3-^1^3C₃)propanoate
• Synonyms: Propionic anhydride-13C6

Database IDs

• MDL Number: MFCD19982826
• PubChem SID: 162230873
• PubChem CID: 71309941

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: 1.061 g/mL at 25 °C
• Mass Shift: M+6

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 136.04 by atom % calculation
• Linear Formula: (13CH313CH213CO)2O

DETAILS

Sigma Aldrich - 739529

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.