{2-[(2H)hydroxy](2H8)butan-2-yl}(2H2)amine

• ChemBase ID: 136080
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: CCC(C)(N)O
• Canonical SMILES: CCC(O)(N)C
• InChI: InChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3
• InChIKey: VKPHHYUEMRNFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(^2H)hydroxy](^2H₈)butan-2-yl}(^2H₂)amine
• IUPAC Traditional name: {2-[(^2H)hydroxy](^2H₈)butan-2-yl}(^2H₂)amine
• Synonyms: 2-Amino-2-methyl-1-propanol-d11; 2-氨基-2-甲基-1-丙醇-d11

Database IDs

• CAS Number: 1173021-93-6
• MDL Number: MFCD09842663
• PubChem SID: 162230351
• PubChem CID: 71309581

CALCULATED PROPERTIES

• Acid pKa: 14.063375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.09297
• LogD (pH = 7.4): -2.2869847
• Log P: -0.0909912
• Molar Refractivity: 25.3535 cm^3
• Polarizability: 10.314882 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-28 °C
• Boiling Point: 165 °C
• Flash Point: 152.6 °F; 67 °C
• Density: 1.048 g/mL at 25 °C
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H412
• GHS Precautionary statements: P273-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Linear Formula: (CD3)2C(ND2)CD2OD

DETAILS

Sigma Aldrich - 659533

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.