4-(cyclododec-1-en-1-yl)morpholine

• ChemBase ID: 10745
• Molecular Formular: C16H29NO
• Molecular Mass: 251.40756
• Monoisotopic Mass: 251.22491455
• SMILES: C1(=CCCCCCCCCCC1)N1CCOCC1
• Canonical SMILES: C1CCCCCC(=CCCCC1)N1CCOCC1
• InChI: InChI=1S/C16H29NO/c1-2-4-6-8-10-16(11-9-7-5-3-1)17-12-14-18-15-13-17/h10H,1-9,11-15H2/b16-10+
• InChIKey: SZTBSJOMNRSBGA-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclododec-1-en-1-yl)morpholine; 4-[(1E)-cyclododec-1-en-1-yl]morpholine
• IUPAC Traditional name: 4-(cyclododec-1-en-1-yl)morpholine; 4-[(1E)-cyclododec-1-en-1-yl]morpholine
• Synonyms: 4-(1-Cyclododecen-1-yl)morpholine; 1-Morpholinocyclododecene; N-Morpholino-1-cyclododecene; 4-(1-环十二烯-1-基)吗啉; 1-吗啉环十二烷烯

Database IDs

• CAS Number: 3725-39-1
• EC Number: 223-080-0
• MDL Number: MFCD00042788
• Beilstein Number: 611459
• PubChem SID: 24886001; 160974052
• PubChem CID: 5371595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8621522
• LogD (pH = 7.4): 3.5848086
• Log P: 4.106095
• Molar Refractivity: 79.1762 cm^3
• Polarizability: 30.34222 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-131 °C/0.05 mmHg(lit.); 180°C/ 5mm
• Flash Point: 100 °C; 212 °F
• Density: 0.988 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.516

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%; 97%
• Empirical Formula (Hill Notation): C16H29NO

DETAILS

Sigma Aldrich - 69900

Other Notes
Versatile enamine, used e.g. for the synthesis of long-chain fatty acids by chain elongation1,2,3; Synthesis of meta-cyclophane4
Packaging
10, 50 mL in glass bottle