methyl (2-13C)acetate

• ChemBase ID: 135736
• Molecular Formular: C3H6O2
• Molecular Mass: 75.07119484
• Monoisotopic Mass: 75.04013427
• SMILES: COC(=O)[13CH3]
• Canonical SMILES: COC(=O)[13CH3]
• InChI: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3/i1+1
• InChIKey: KXKVLQRXCPHEJC-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2-^1^3C)acetate
• IUPAC Traditional name: methyl (2-^1^3C)acetate
• Synonyms: Methyl acetate-2-13C; 乙酸甲酯-2-13C

Database IDs

• CAS Number: 121633-42-9
• MDL Number: MFCD12546064
• PubChem SID: 162230009
• PubChem CID: 12336967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.07745166
• LogD (pH = 7.4): -0.07745166
• Log P: -0.07745166
• Molar Refractivity: 17.4128 cm^3
• Polarizability: 7.0660834 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -98 °C
• Boiling Point: 57-58 °C
• Flash Point: -10 °C; 14 °F
• Density: 0.944 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1231
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-66-67
• Safety Statements: 16-26-29-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1231 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 75.06 by atom % calculation
• Linear Formula: 13CH3COOCH3

DETAILS

Sigma Aldrich - 707740

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.