1,4,7,10,13-pentaoxa-16-azacyclooctadecane

• ChemBase ID: 75111
• Molecular Formular: C12H25NO5
• Molecular Mass: 263.3306
• Monoisotopic Mass: 263.17327291
• SMILES: O1CCNCCOCCOCCOCCOCC1
• Canonical SMILES: N1CCOCCOCCOCCOCCOCC1
• InChI: InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2
• InChIKey: NBXKUSNBCPPKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13-pentaoxa-16-azacyclooctadecane
• IUPAC Traditional name: 1,4,7,10,13-pentaoxa-16-azacyclooctadecane
• Synonyms: 1-Aza-18-crown-6-ether; 1,4,7,10,16-Pentaoxa-13-azacyclooctadecane; 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane; 1-Aza-18-crown-6; 1-偶氮-18-冠-6; 1,4,7,10,13-五氧杂-16-氮杂环十八烷; 氮杂-18-冠醚-6

Database IDs

• CAS Number: 33914-15-0; 33941-15-0
• EC Number: 251-751-8
• MDL Number: MFCD00075466
• Beilstein Number: 1074079
• PubChem SID: 162040029; 24847150; 24862414
• PubChem CID: 118578

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6768832
• LogD (pH = 7.4): -2.275267
• Log P: -0.59928095
• Molar Refractivity: 67.9419 cm^3
• Polarizability: 27.149311 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49 °C(lit.); 46-49°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95%
• Empirical Formula (Hill Notation): C12H25NO5

DETAILS

Sigma Aldrich - 11382

Other Notes
Building block for the synthesis of bis-crown ethers, lariat ethers and other monofunctionalized macrocycles1
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 364118

Packaging
1 g in glass bottle
250 mg in glass bottle