2-{bis[(1,2,3-13C3)propan-2-yl]amino}ethan-1-ol

• ChemBase ID: 136489
• Molecular Formular: C8H19NO
• Molecular Mass: 151.19848903
• Monoisotopic Mass: 151.16679326
• SMILES: [13CH3][13CH]([13CH3])N(CCO)[13CH]([13CH3])[13CH3]
• Canonical SMILES: OCCN([13CH]([13CH3])[13CH3])[13CH]([13CH3])[13CH3]
• InChI: InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3/i1+1,2+1,3+1,4+1,7+1,8+1
• InChIKey: ZYWUVGFIXPNBDL-UQUYMPKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bis[(1,2,3-^1^3C₃)propan-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-[bis(1,2,3-^1^3C₃)propan-2-ylamino]ethanol
• Synonyms: N,N-Diisopropyl-13C6-ethanolamine; 2-(Diisopropyl-13C6-amino)ethanol

Database IDs

• CAS Number: 1313734-90-5
• MDL Number: MFCD19686987
• PubChem SID: 162230759
• PubChem CID: 71309853

CALCULATED PROPERTIES

• Acid pKa: 15.59226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4220326
• LogD (pH = 7.4): -1.5992907
• Log P: 1.0468334
• Molar Refractivity: 44.6152 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-192 °C(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 0.859 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• German water hazard class: 2
• Risk Statements: 20/22-24-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 151.14 by atom % calculation
• Linear Formula: [(13CH3)213CH]2NCH2CH2OH

DETAILS

Sigma Aldrich - 741590

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.