diethyl (13C)carbonate

• ChemBase ID: 136590
• Molecular Formular: C5H10O3
• Molecular Mass: 119.12375484
• Monoisotopic Mass: 119.06634902
• SMILES: CCO[13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)OCC
• InChI: InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3/i5+1
• InChIKey: OIFBSDVPJOWBCH-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (^1^3C)carbonate
• IUPAC Traditional name: diethyl (^1^3C)carbonate
• Synonyms: Diethyl carbonate-(carbonyl-13C)

Database IDs

• MDL Number: MFCD20264890
• PubChem SID: 162230860
• PubChem CID: 71309932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2554554
• LogD (pH = 7.4): 1.2554554
• Log P: 1.2554554
• Molar Refractivity: 28.5336 cm^3
• Polarizability: 11.458225 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128 °C(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 0.983 g/mL at 25 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 10-36/37/38
• Safety Statements: 16-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 119.11 by atom % calculation
• Linear Formula: (C2H5O)213CO

DETAILS

Sigma Aldrich - 748927

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.