1,1-dimethoxyhexadecane

• ChemBase ID: 153502
• Molecular Formular: C18H38O2
• Molecular Mass: 286.49312
• Monoisotopic Mass: 286.28718046
• SMILES: CCCCCCCCCCCCCCCC(OC)OC
• Canonical SMILES: CCCCCCCCCCCCCCCC(OC)OC
• InChI: InChI=1S/C18H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19-2)20-3/h18H,4-17H2,1-3H3
• InChIKey: LACZJJJYINHZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxyhexadecane
• IUPAC Traditional name: hexadecane, 1,1-dimethoxy-
• Synonyms: 1,1-Dimethoxyhexadecane; Hexadecanal dimethyl acetal

Database IDs

• CAS Number: 2791-29-9
• MDL Number: MFCD00058391
• PubChem SID: 162247641; 24895792
• PubChem CID: 76037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8334737
• LogD (pH = 7.4): 6.8334737
• Log P: 6.8334737
• Molar Refractivity: 87.9896 cm^3
• Polarizability: 35.287468 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~98%
• Empirical Formula (Hill Notation): C18H38O2