4-Tert-Octylphenol Monoethoxylate-13C6

• CAS: 1173019-48-1
• Catalog Number: ACM1173019481
• Category: Other Products
• Molecular Weight: 256.33
• Molecular Formula: C16H26O2
• Synonyms: 2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
• IUPAC Name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
• Canonical SMILES: CC(C)(C)CC(C)(C)[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)OCCO
• InChI Key: JYCQQPHGFMYQCF-FQPQTBQFSA-N
• Boiling Point: 351.17 °C at 760 mmHg (Predicted) (unlabeled)
• Complexity: 232
• Defined Atom Stereocenter Count: 0
• Exact Mass: 256.2134
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Heavy Atom Count: 18
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 6
• Monoisotopic Mass: 256.2134
• Refractive Index: 1.50 (Predicted) (unlabeled)
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 29.5 Ų
• XLogP3-AA: 4.6