ethyl (1-13C)propanoate

• ChemBase ID: 136286
• Molecular Formular: C5H10O2
• Molecular Mass: 103.12435484
• Monoisotopic Mass: 103.0714344
• SMILES: CC[13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)CC
• InChI: InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3/i5+1
• InChIKey: FKRCODPIKNYEAC-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1-^1^3C)propanoate
• IUPAC Traditional name: ethyl (1-^1^3C)propanoate
• Synonyms: Ethyl propionate-1-13C; 丙酸乙酯-1-13C

Database IDs

• CAS Number: 78217-95-5
• MDL Number: MFCD16621512
• PubChem SID: 162230556
• PubChem CID: 12229103

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.97989213
• LogD (pH = 7.4): 0.97989213
• Log P: 0.97989213
• Molar Refractivity: 26.7883 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -73 °C(lit.)
• Boiling Point: 99 °C(lit.)
• Flash Point: 12 °C; 53.6 °F
• Density: 0.896 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 1
• Risk Statements: 11
• Safety Statements: 16-23-24-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 103.11 by atom % calculation
• Linear Formula: CH3CH213COOC2H5

DETAILS

Sigma Aldrich - 728721

Packaging
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.