1,4,7-trioxa-10-azacyclododecane

• ChemBase ID: 152125
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: C1COCCOCCOCCN1
• Canonical SMILES: C1NCCOCCOCCOC1
• InChI: InChI=1S/C8H17NO3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2
• InChIKey: QNSRHBOZQLXYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-trioxa-10-azacyclododecane
• IUPAC Traditional name: 1,4,7-trioxa-10-azacyclododecane
• Synonyms: 1,4,7-Trioxa-10-azacyclododecane; 1-Aza-12-crown-4; 1,4,7-三氧杂-10-氮杂环十二烷; 氮杂-12-冠醚-4

Database IDs

• CAS Number: 41775-76-2
• EC Number: 255-549-0
• MDL Number: MFCD00134269
• Beilstein Number: 4175236
• PubChem SID: 24847147; 162246270
• PubChem CID: 545817

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5829322
• LogD (pH = 7.4): -2.1813157
• Log P: -0.50532997
• Molar Refractivity: 45.8549 cm^3
• Polarizability: 18.366251 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C; 54-58 °C(lit.)
• Boiling Point: 58-62 °C/0.005 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0%
• Empirical Formula (Hill Notation): C8H17NO3

DETAILS

Sigma Aldrich - 11378

Other Notes
Synthesis of lariat ether derivatives1,2
Packaging
1 g in glass bottle