1,3-bis(propan-2-yl)-2-(propan-2-yloxy)benzene

• ChemBase ID: 177015
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: c1(cccc(c1OC(C)C)C(C)C)C(C)C
• Canonical SMILES: CC(Oc1c(cccc1C(C)C)C(C)C)C
• InChI: InChI=1S/C15H24O/c1-10(2)13-8-7-9-14(11(3)4)15(13)16-12(5)6/h7-12H,1-6H3
• InChIKey: APXUVWNNDMEOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)-2-(propan-2-yloxy)benzene
• IUPAC Traditional name: 2-isopropoxy-1,3-diisopropylbenzene
• Synonyms: 2-(1-Methylethoxy)-1,3-bis(1-methylethyl)benzene; Propofol Isopropyl Ether

Database IDs

• CAS Number: 141214-18-8
• PubChem SID: 164232925
• PubChem CID: 54154094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0789757
• LogD (pH = 7.4): 5.0789757
• Log P: 5.0789757
• Molar Refractivity: 70.0702 cm^3
• Polarizability: 27.468716 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P829820

An isopropyl ether derivative of the anesthetic Propofol (P829750).