N,N-dimethyl(1,2-13C2)acetamide

• ChemBase ID: 134671
• Molecular Formular: C4H9NO
• Molecular Mass: 89.10566968
• Monoisotopic Mass: 89.07512359
• SMILES: CN(C)[13C](=O)[13CH3]
• Canonical SMILES: [13CH3][13C](=O)N(C)C
• InChI: InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3/i1+1,4+1
• InChIKey: FXHOOIRPVKKKFG-VFZPYAPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl(1,2-^1^3C₂)acetamide
• IUPAC Traditional name: N,N-dimethyl(1,2-^1^3C₂)acetamide
• Synonyms: N,N-Dimethylacetamide-1,2-13C2; N,N-二甲基乙酰胺-1,2-13C2

Database IDs

• CAS Number: 286367-73-5
• MDL Number: MFCD01075497
• PubChem SID: 162228947
• PubChem CID: 71308854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.58293635
• LogD (pH = 7.4): -0.5829362
• Log P: -0.58293617
• Molar Refractivity: 24.2593 cm^3
• Polarizability: 9.313932 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164.5-166 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 0.958 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 2
• Risk Statements: 61-20/21
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H332-H360D
• GHS Precautionary statements: P201-P280-P308 + P313

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 89.09 by atom % calculation
• Linear Formula: 13CH313CON(CH3)2

DETAILS

Sigma Aldrich - 587982

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.