(2-13C)-1,3-dioxolan-2-one

• ChemBase ID: 135854
• Molecular Formular: C3H4O3
• Molecular Mass: 89.05471484
• Monoisotopic Mass: 89.01939883
• SMILES: C1CO[13C](=O)O1
• Canonical SMILES: O=[13C]1OCCO1
• InChI: InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2/i3+1
• InChIKey: KMTRUDSVKNLOMY-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69754-77-4
• MDL Number: MFCD09842659
• PubChem SID: 162230125
• PubChem CID: 66995651

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

• Melting Point: 37-39 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 89.04 by atom % calculation
• Empirical Formula (Hill Notation): 13CC2H4O3

DETAILS

Sigma Aldrich - 658634

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.