(2,3,4,5-13C4)oxolane-2,5-dione

• ChemBase ID: 134562
• Molecular Formular: C4H4O3
• Molecular Mass: 104.04337935
• Monoisotopic Mass: 104.02946334
• SMILES: [13CH2]1[13CH2][13C](=O)O[13C]1=O
• Canonical SMILES: O=[13C]1[13CH2][13CH2][13C](=O)O1
• InChI: InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2/i1+1,2+1,3+1,4+1
• InChIKey: RINCXYDBBGOEEQ-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5-^1^3C₄)oxolane-2,5-dione
• IUPAC Traditional name: (2,3,4,5-^1^3C₄)oxolane-2,5-dione
• Synonyms: Succinic anhydride-13C4; Dihydro-2,5-furandione-13C4; 2,5-Diketotetrahydrofuran-13C4; Butanedioic Anhydride-13C4; NSC 8518-13C4; Rikacid SA-13C4; Succinic Acid Anhydride-13C4; Succinyl Anhydride-13C4; Succinyl Oxide-13C4; Tetrahydro-2,5-dioxofuran-13C4; Tetrahydro-2,5-furandione-13C4; Succinic Anhydride-13C4; 琥珀酸酐-13C4

Database IDs

• CAS Number: 411220-47-8
• EC Number: 203-570-0
• MDL Number: MFCD04118133
• PubChem SID: 162228838
• PubChem CID: 71308817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26431096
• LogD (pH = 7.4): -0.26431096
• Log P: -0.26431096
• Molar Refractivity: 20.3316 cm^3
• Polarizability: 8.355237 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)
• Boiling Point: 261 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37
• Safety Statements: 25-46
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 104.01 by atom % calculation
• Empirical Formula (Hill Notation): 13C4H4O3

DETAILS

Sigma Aldrich - 578517

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.