2-(13C)methylfuran

• ChemBase ID: 135144
• Molecular Formular: C5H6O
• Molecular Mass: 83.09319484
• Monoisotopic Mass: 83.04521965
• SMILES: [13CH3]c1ccco1
• Canonical SMILES: [13CH3]c1ccco1
• InChI: InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3/i1+1
• InChIKey: VQKFNUFAXTZWDK-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methylfuran
• IUPAC Traditional name: 2-(^1^3C)methylfuran
• Synonyms: 2-Methyl-13C-furan; 2-甲基-13C-呋喃

Database IDs

• CAS Number: 105855-03-6
• MDL Number: MFCD04118162
• PubChem SID: 162229419
• PubChem CID: 12200726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3130527
• LogD (pH = 7.4): 1.3130527
• Log P: 1.3130527
• Molar Refractivity: 23.7211 cm^3
• Polarizability: 8.954648 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-66 °C
• Flash Point: -22 °C; -7.6 °F
• Density: 0.921 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 1
• Risk Statements: 11-23
• Safety Statements: 7/9-16-33-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H331
• GHS Precautionary statements: P210-P261-P311

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 82.08 by atom % calculation
• Empirical Formula (Hill Notation): 13CC4H6O

DETAILS

Sigma Aldrich - 604348

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.