ethyl (13C)formate

• ChemBase ID: 150064
• Molecular Formular: C3H6O2
• Molecular Mass: 75.07119484
• Monoisotopic Mass: 75.04013427
• SMILES: CCO[13CH]=O
• Canonical SMILES: CCO[13CH]=O
• InChI: InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3/i3+1
• InChIKey: WBJINCZRORDGAQ-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (^1^3C)formate
• IUPAC Traditional name: ethyl (^1^3C)formate
• Synonyms: Ethyl formate-13C; 甲酸乙酯-13C

Database IDs

• CAS Number: 73222-61-4
• MDL Number: MFCD00083964
• PubChem SID: 162244226; 24872472
• PubChem CID: 12203393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.23065759
• LogD (pH = 7.4): 0.23065759
• Log P: 0.23065759
• Molar Refractivity: 17.6709 cm^3
• Polarizability: 7.0660834 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80 °C(lit.)
• Boiling Point: 52-54 °C(lit.)
• Flash Point: -19 °C; -2.2 °F
• Density: 0.933 g/mL at 25 °C
• Refractive Index: n20/D 1.359(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1190
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22-36/37
• Safety Statements: 9-16-24-26-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319-H332-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1190 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 75.06 by atom % calculation
• Linear Formula: H13CO2C2H5

DETAILS

Sigma Aldrich - 489301

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.