ethyl (1,2-13C2)acetate

• ChemBase ID: 151234
• Molecular Formular: C4H8O2
• Molecular Mass: 90.09042968
• Monoisotopic Mass: 90.05913917
• SMILES: CCO[13C](=O)[13CH3]
• Canonical SMILES: CCO[13C](=O)[13CH3]
• InChI: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2+1,4+1
• InChIKey: XEKOWRVHYACXOJ-NDLBAUGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1,2-^1^3C₂)acetate
• IUPAC Traditional name: ethyl (1,2-^1^3C₂)acetate
• Synonyms: Ethyl acetate-1,2-13C2; 乙酸乙酯-1,2-13C2

Database IDs

• CAS Number: 84508-45-2
• MDL Number: MFCD00037529
• PubChem SID: 24857133; 162245390
• PubChem CID: 12206864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2793563
• LogD (pH = 7.4): 0.2793563
• Log P: 0.2793563
• Molar Refractivity: 22.1614 cm^3
• Polarizability: 8.888966 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -84 °C(lit.)
• Boiling Point: 76-77 °C(lit.)
• Flash Point: 26.6 °F; -3 °C
• Density: 0.922 g/mL at 25 °C
• Refractive Index: n20/D 1.372(lit.)
• Vapor Pressure: 73 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1173
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-66-67
• Safety Statements: 16-26-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• Explode Limits: 11.4 %
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1173 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 90.08 by atom % calculation
• Linear Formula: 13CH313CO2C2H5

DETAILS

Sigma Aldrich - 283819

Packaging
1 g in ampule
250 mg 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.