3-[bis(propan-2-yl)amino]propane-1,2-diol

• ChemBase ID: 137743
• Molecular Formular: C9H21NO2
• Molecular Mass: 175.26854
• Monoisotopic Mass: 175.15722892
• SMILES: CC(C)N(CC(CO)O)C(C)C
• Canonical SMILES: OCC(CN(C(C)C)C(C)C)O
• InChI: InChI=1S/C9H21NO2/c1-7(2)10(8(3)4)5-9(12)6-11/h7-9,11-12H,5-6H2,1-4H3
• InChIKey: OYYXNGVBOWXTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(propan-2-yl)amino]propane-1,2-diol
• IUPAC Traditional name: 3-(diisopropylamino)propane-1,2-diol
• Synonyms: 3-Diisopropylamino-1,2-propanediol; 3-二异丙基氨基-1,2-丙二醇

Database IDs

• CAS Number: 85721-30-8
• EC Number: 288-442-2
• MDL Number: MFCD00009988
• PubChem SID: 24855602; 162232004
• PubChem CID: 574994

CALCULATED PROPERTIES

• Acid pKa: 13.997203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0107634
• LogD (pH = 7.4): -1.8885301
• Log P: 0.41649848
• Molar Refractivity: 50.5777 cm^3
• Polarizability: 20.070639 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.962 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4583(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: [(CH3)2CH]2NCH2CH(OH)CH2OH