1-methoxyhexane

• ChemBase ID: 295441
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCCCCCOC
• Canonical SMILES: CCCCCCOC
• InChI: InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
• InChIKey: ICBJCVRQDSQPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxyhexane
• IUPAC Traditional name: hexane, 1-methoxy-
• Synonyms: 1-Methoxyhexane; Hexyl methyl ether; 己基甲醚

Database IDs

• CAS Number: 4747-07-3
• MDL Number: MFCD00015350
• PubChem SID: 180680972
• PubChem CID: 78484

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3375857
• LogD (pH = 7.4): 2.3375857
• Log P: 2.3375857
• Molar Refractivity: 36.0881 cm^3
• Polarizability: 14.321115 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: UN3271
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 7-33-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%