3-(morpholin-4-yl)propane-1,2-diol

• ChemBase ID: 124686
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: N1(CC(O)CO)CCOCC1
• Canonical SMILES: OCC(CN1CCOCC1)O
• InChI: InChI=1S/C7H15NO3/c9-6-7(10)5-8-1-3-11-4-2-8/h7,9-10H,1-6H2
• InChIKey: VZBNUEHCOOXOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(morpholin-4-yl)propane-1,2-diol
• Synonyms: 3-Morpholino-1,2-propanediol; 3-morpholinopropane-1,2-diol; 3-(4-吗啉基)-1,2-丙二醇

Database IDs

• CAS Number: 6425-32-7
• EC Number: 229-193-1
• MDL Number: MFCD00006176
• Beilstein Number: 107210
• PubChem SID: 24853069; 24886032; 162219039
• PubChem CID: 110850

CALCULATED PROPERTIES

• Acid pKa: 13.997373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.759734
• LogD (pH = 7.4): -1.4674124
• Log P: -1.348768
• Molar Refractivity: 41.3174 cm^3
• Polarizability: 16.397003 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38 °C(lit.)
• Boiling Point: 191 °C/30 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.157 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ~90% (GC); ≥96%
• Grade: technical
• Empirical Formula (Hill Notation): C7H15NO3

DETAILS

Sigma Aldrich - 218480

Packaging
25 g in glass bottle