2-[(propan-2-yl)amino]ethan-1-ol

• ChemBase ID: 108797
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: CC(C)NCCO
• Canonical SMILES: OCCNC(C)C
• InChI: InChI=1S/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3
• InChIKey: RILLZYSZSDGYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(isopropylamino)ethanol
• Synonyms: 2-ISOPROPYLAMINOETHANOL; N-Isopropylethanolamine; 2-(Isopropylamino)ethanol; 2-(isopropylamino)ethanol; N-异丙基乙醇胺; 2-(异丙氨基)乙醇

Database IDs

• CAS Number: 109-56-8
• EC Number: 203-681-4
• MDL Number: MFCD00041755
• Beilstein Number: 1633453
• PubChem SID: 162094707; 24870646
• PubChem CID: 7994

CALCULATED PROPERTIES

• Acid pKa: 15.601789
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3266695
• LogD (pH = 7.4): -2.5969293
• Log P: -0.109597504
• Molar Refractivity: 30.1531 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Boiling Point: 172 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)
• Hydrophobicity(logP): -0.153

Safety Information

• RTECS: KL5080000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-37/38-41-52/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H335-H412
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 70%; 95%
• Impurities: 30% N-isopropyl-2,2′-iminodiethanol
• Linear Formula: (CH3)2CHNHCH2CH2OH

DETAILS

MP Biomedicals - 05208747

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 470198

Packaging
1 L in glass bottle
250 mL in glass bottle