bis[(2H7)propan-2-yl](2H3)phenol

• ChemBase ID: 177009
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1(c(cccc1C(C)C)C(C)C)O
• Canonical SMILES: CC(c1cccc(c1O)C(C)C)C
• InChI: InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
• InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(^2H₇)propan-2-yl](^2H₃)phenol
• IUPAC Traditional name: bis[(^2H₇)propan-2-yl](^2H₃)phenol
• Synonyms: 2,6-Bis(1-methylethyl)phenol-d17; 2,6-Diisopropylphenol-d17; 2,6-Bis(isopropyl)phenol-d17; Ampofol-d17; Anepol-d17; Aquafol-d17; Diprifusor-d17; Diprivan-d17; Diprivan 10-d17; Diprofol-d17; Disoprivan-d17; Disoprofol-d17; Fresofol-d17; ICI 35868-d17; Ivofol-d17; NSC 5105-d17; PD 18215-d17; Plofed-d17; Pofol-d17; Pronest-d17; PropVet-d17; Propofol-lipuro-d17; Propovan-d17; Rapinovet-d17; Recofol-d17; Vetofol-d17; Propofol-d17

Database IDs

• PubChem SID: 164232919
• PubChem CID: 49849828

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.159586
• Log P: 4.159699
• Molar Refractivity: 56.4205 cm^3
• Polarizability: 22.027405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.983676
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1596975

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colorless to Light Yellow Liquid
• Boiling Point: 136°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P829752

Labelled Propofol (P829750). Propofol is an anesthetic used in veterinary medicine.

REFERENCES

• Glen, J.B., and Hunter, S.C.: Brit. J. Anaesth., 56, 617 (1984)
• Kohnen, S.L., et al.: Nitric Oxide, 8, 170 (2003)