[3,4,5-tris(13C)methoxyphenyl]methanol

• ChemBase ID: 179173
• Molecular Formular: C10H14O4
• Molecular Mass: 201.19372451
• Monoisotopic Mass: 201.09927344
• SMILES: c1(c(c(cc(c1)CO)O[13CH3])O[13CH3])O[13CH3]
• Canonical SMILES: [13CH3]Oc1cc(CO)cc(c1O[13CH3])O[13CH3]
• InChI: InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3/i1+1,2+1,3+1
• InChIKey: QPHLRCUCFDXGLY-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(^1^3C)methoxyphenyl]methanol
• IUPAC Traditional name: [3,4,5-tris(^1^3C)methoxyphenyl]methanol
• Synonyms: 3,4,5-Trimethoxybenzenemethanol-13C3; 3,4,5-Trimethoxyphenylmethanol-13C3; 3,4,5-Trimethoxybenzyl-13C3 Alcohol

Database IDs

• PubChem SID: 164235083
• PubChem CID: 71752803

CALCULATED PROPERTIES

• Acid pKa: 14.882526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73288226
• LogD (pH = 7.4): 0.73288226
• Log P: 0.73288226
• Molar Refractivity: 52.2635 cm^3
• Polarizability: 20.364618 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - T795631

Present in the leaves of Acer truncatum.

REFERENCES

• Dong, L. et al.: Chem. Biodiversity 3, 791 (2006)