2-(cyclohexylamino)ethan-1-ol

• ChemBase ID: 302208
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1CCC(CC1)NCCO
• Canonical SMILES: OCCNC1CCCCC1
• InChI: InChI=1S/C8H17NO/c10-7-6-9-8-4-2-1-3-5-8/h8-10H,1-7H2
• InChIKey: MGUMZJAQENFQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylamino)ethan-1-ol
• IUPAC Traditional name: ethanol, 2-(cyclohexylamino)-
• Synonyms: 2-(Cyclohexylamino)ethanol; N-Cyclohexylethanolamine; N-环己基乙醇胺

Database IDs

• CAS Number: 2842-38-8
• EC Number: 220-636-4
• MDL Number: MFCD00021326
• Beilstein Number: 1071413

CALCULATED PROPERTIES

• Acid pKa: 15.601785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.310259
• LogD (pH = 7.4): -1.7373207
• Log P: 0.91629004
• Molar Refractivity: 41.9999 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-38°C
• Boiling Point: 112°C/3mm

Safety Information

• RTECS: KK3530000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%