methyl (13C)formate

• ChemBase ID: 150776
• Molecular Formular: C2H4O2
• Molecular Mass: 61.04461484
• Monoisotopic Mass: 61.02448421
• SMILES: CO[13CH]=O
• Canonical SMILES: CO[13CH]=O
• InChI: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3/i2+1
• InChIKey: TZIHFWKZFHZASV-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (^1^3C)formate
• IUPAC Traditional name: methyl (^1^3C)formate
• Synonyms: Methyl formate-13C; 甲酸甲酯-13C

Database IDs

• CAS Number: 92276-15-8
• MDL Number: MFCD00084024
• PubChem SID: 162244936; 24872220
• PubChem CID: 12214096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.12615037
• LogD (pH = 7.4): -0.12615037
• Log P: -0.12615037
• Molar Refractivity: 12.9223 cm^3
• Polarizability: 5.255282 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -100 °C(lit.)
• Boiling Point: 34 °C(lit.)
• Density: 0.990 g/mL at 25 °C
• Refractive Index: n20/D 1.343(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 1243
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-20/22-36/37
• Safety Statements: 9-16-24-26-33
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1243 3/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 61.04 by atom % calculation
• Linear Formula: H13CO2CH3

DETAILS

Sigma Aldrich - 486876

Packaging
1 g in glass bottle
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.