(2,4,5-13C3)-1,3-dioxolan-2-one

• ChemBase ID: 136698
• Molecular Formular: C3H4O3
• Molecular Mass: 91.04002451
• Monoisotopic Mass: 91.0261085
• SMILES: [13CH2]1[13CH2]O[13C](=O)O1
• Canonical SMILES: O=[13C]1O[13CH2][13CH2]O1
• InChI: InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2/i1+1,2+1,3+1
• InChIKey: KMTRUDSVKNLOMY-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-^1^3C₃)-1,3-dioxolan-2-one
• IUPAC Traditional name: (2,4,5-^1^3C₃)-1,3-dioxolan-2-one
• Synonyms: Ethylene carbonate-13C3; 碳酸乙烯酯-13C3

Database IDs

• CAS Number: 1173023-62-5
• MDL Number: MFCD04118122
• PubChem SID: 162230968
• PubChem CID: 66995588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37031454
• LogD (pH = 7.4): 0.37031454
• Log P: 0.37031454
• Molar Refractivity: 17.0674 cm^3
• Polarizability: 7.1503153 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 143 °C; 289.4 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 91.01 by atom % calculation
• Empirical Formula (Hill Notation): 13C3H4O3

DETAILS

Sigma Aldrich - 570052

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.