ethyl (2-13C)acetate

• ChemBase ID: 150882
• Molecular Formular: C4H8O2
• Molecular Mass: 89.09777484
• Monoisotopic Mass: 89.05578433
• SMILES: CCOC(=O)[13CH3]
• Canonical SMILES: CCOC(=O)[13CH3]
• InChI: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2+1
• InChIKey: XEKOWRVHYACXOJ-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58735-82-3
• MDL Number: MFCD00037530
• PubChem SID: 162245042; 24856882
• PubChem CID: 10866261

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: 0.912 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+1

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 89.10 by atom % calculation
• Linear Formula: 13CH3CO2CH2CH3

DETAILS

Sigma Aldrich - 279390

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.