ethyl (2H)formate

• ChemBase ID: 149782
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: C(=O)OCC
• Canonical SMILES: CCOC=O
• InChI: InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
• InChIKey: WBJINCZRORDGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (^2H)formate
• IUPAC Traditional name: ethyl (^2H)formate
• Synonyms: Ethyl formate-d; 甲酸乙酯-d

Database IDs

• CAS Number: 35976-76-2
• MDL Number: MFCD00190449
• PubChem SID: 162243944; 24872473
• PubChem CID: 6914132

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)
• UN Number: 1190
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• 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: 98 atom % D
• Mol. Weight: mol wt 75.07 by atom % calculation
• Linear Formula: DCO2C2H5

DETAILS

Sigma Aldrich - 489328

Packaging
5 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.