methoxycyclododecane

• ChemBase ID: 137160
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: COC1CCCCCCCCCCC1
• Canonical SMILES: COC1CCCCCCCCCCC1
• InChI: InChI=1S/C13H26O/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2,1H3
• InChIKey: WDSOYUINLRIGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methoxycyclododecane
• IUPAC Traditional name: methoxycyclododecane
• Synonyms: Cyclododecyl methyl ether; 环十二烷基甲醚

Database IDs

• CAS Number: 2986-54-1
• EC Number: 221-053-8
• MDL Number: MFCD00013266
• PubChem SID: 162231425
• PubChem CID: 76334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.591232
• LogD (pH = 7.4): 4.591232
• Log P: 4.591232
• Molar Refractivity: 61.6327 cm^3
• Polarizability: 24.65815 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 107 °C; 224.6 °F

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H26O