(2H5)ethyl carbamate

• ChemBase ID: 149849
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: CCOC(=O)N
• Canonical SMILES: CCOC(=O)N
• InChI: InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
• InChIKey: JOYRKODLDBILNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl carbamate
• IUPAC Traditional name: (^2H₅)ethyl carbamate
• Synonyms: Ethyl-d5 carbamate; Urethane-(ethyl-d5); Carbamic Acid (Ethyl-d5)Ester; Ethyl-d5 Aminoformate; (Ethyl-d5)urethane; Leucethane-d5; NSC 746-d5; O-(Ethyl-d5)urethane; Pracarbamine-d5; Urethan-d5; Urethane-d5; 乙基-d5 氨基甲酸酯; 尿烷-d5(乙基-d5)

Database IDs

• CAS Number: 73962-07-9
• MDL Number: MFCD00190444
• PubChem SID: 24872763; 162244011
• PubChem CID: 16213572

CALCULATED PROPERTIES

• Acid pKa: 15.473282
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.05418924
• LogD (pH = 7.4): -0.054189235
• Log P: -0.05418924
• Molar Refractivity: 20.8381 cm^3
• Polarizability: 8.233633 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 45-47°C; 48.5-50 °C(lit.)
• Boiling Point: 182-184 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Mass Shift: M+5

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-20/21/22-36/37/38
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 94.12 by atom % calculation
• Linear Formula: H2NCO2C2D5

DETAILS

Sigma Aldrich - 492590

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.

Toronto Research Chemicals - U825302

Labelled Urethane (U825300). Naturally occurring contaminant in fermented foods, particularly wine, stone-fruit brandies, and bread. This substance is reasonably anticipated to be a human carcinogen.

REFERENCES

• Franklin, K.J., et al.: J. Pharmacol. Exp. Ther., 42, 1 (1931)
• Mirvish, S.S., et al.: Adv. Cancer Res., 11, 1 (1931)
• Battaglia, R., et al.: Food Addit. Contam., 7, 477 (1931)
• Zimmerli, B., et al.: Mutat. Res., 259, 325 (1931)