(2,3,4,5-13C4)oxolan-2-one

• ChemBase ID: 135523
• Molecular Formular: C4H6O2
• Molecular Mass: 90.05985935
• Monoisotopic Mass: 90.05019878
• SMILES: [13CH2]1[13CH2][13C](=O)O[13CH2]1
• Canonical SMILES: O=[13C]1[13CH2][13CH2][13CH2]O1
• InChI: InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2/i1+1,2+1,3+1,4+1
• InChIKey: YEJRWHAVMIAJKC-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5-^1^3C₄)oxolan-2-one
• IUPAC Traditional name: (2,3,4,5-^1^3C₄)oxolan-2-one
• Synonyms: γ - Butyrolactone-13C4; γ-丁内酯-13C4

Database IDs

• CAS Number: 848486-92-0
• MDL Number: MFCD09842715
• PubChem SID: 162229797
• PubChem CID: 71309290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.1495513
• LogD (pH = 7.4): 0.1495513
• Log P: 0.1495513
• Molar Refractivity: 20.3081 cm^3
• Polarizability: 8.181739 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C
• Flash Point: 208.4 °F; 98 °C
• Density: 1.17 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22-36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 90.02 by atom % calculation
• Empirical Formula (Hill Notation): 13C4H6O2

DETAILS

Sigma Aldrich - 677159

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.