(1,2-13C2)ethenyl acetate

• ChemBase ID: 151101
• Molecular Formular: C4H6O2
• Molecular Mass: 88.07454968
• Monoisotopic Mass: 88.04348911
• SMILES: CC(=O)O[13CH]=[13CH2]
• Canonical SMILES: CC(=O)O[13CH]=[13CH2]
• InChI: InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3/i1+1,3+1
• InChIKey: XTXRWKRVRITETP-ZKDXJZICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)ethenyl acetate
• IUPAC Traditional name: (1,2-^1^3C₂)ethenyl acetate
• Synonyms: Vinyl-13C2 acetate; 乙烯基-13C2醋酸酯

Database IDs

• CAS Number: 106139-40-6
• MDL Number: MFCD01073860
• PubChem SID: 24872837; 162245259
• PubChem CID: 16213619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.42722273
• LogD (pH = 7.4): 0.42722273
• Log P: 0.42722273
• Molar Refractivity: 21.105 cm^3
• Polarizability: 8.640089 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -93 °C(lit.)
• Boiling Point: 72-73 °C(lit.)
• Flash Point: 17.6 °F; -8 °C
• Density: 0.956 g/mL at 25 °C
• Refractive Index: n20/D 1.395(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1301
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315
• GHS Precautionary statements: P210
• RID/ADR: UN 1301 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: ~0.1% hydroquinone as stabilizer
• Mol. Weight: mol wt 88.06 by atom % calculation
• Linear Formula: CH3CO213CH=13CH2

DETAILS

Sigma Aldrich - 493481

Packaging
1 g in ampule
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.