ethylbis[(1,2,3-13C3)propan-2-yl]amine

• ChemBase ID: 136419
• Molecular Formular: C8H19N
• Molecular Mass: 135.19908903
• Monoisotopic Mass: 135.17187864
• SMILES: CCN([13CH]([13CH3])[13CH3])[13CH]([13CH3])[13CH3]
• Canonical SMILES: CCN([13CH]([13CH3])[13CH3])[13CH]([13CH3])[13CH3]
• InChI: InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: JGFZNNIVVJXRND-CLQMYPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylbis[(1,2,3-^1^3C₃)propan-2-yl]amine
• IUPAC Traditional name: ethylbis(1,2,3-^1^3C₃)propan-2-ylamine
• Synonyms: DIPEA-(diisopropyl-13C6)-amine; Ethyl(diisopropyl-13C6)-amine; Hunig′s base-(diisopropyl-13C6); N-Ethyl(diisopropyl-13C6)-amine; N,N-Diisopropyl-13C6-ethylamine

Database IDs

• MDL Number: MFCD19704794
• PubChem SID: 162230689
• PubChem CID: 71309796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3996065
• LogD (pH = 7.4): -1.0124657
• Log P: 2.0937433
• Molar Refractivity: 43.0715 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-50 °C(lit.)
• Boiling Point: 127 °C(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 0.776 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• German water hazard class: 2
• Risk Statements: 11-22-34-52/53
• Safety Statements: 16-26-36/37/39-45-60
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H314-H412
• GHS Precautionary statements: P210-P273-P280-P301 + P310-P305 + P351 + P338-P310

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 135.14 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C2H19N

DETAILS

Sigma Aldrich - 741604

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.