4-(2H5)ethylbenzene-1,2-diol

• ChemBase ID: 168466
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(ccc(cc1O)CC)O
• Canonical SMILES: CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
• InChIKey: HFLGBNBLMBSXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₅)ethylbenzene-1,2-diol
• IUPAC Traditional name: 4-(^2H₅)ethylbenzene-1,2-diol
• Synonyms: 4-(Ethyl-d5)-1,2-benzenediol; 4-(Ethyl-d5)pyrocatechol; 1-(Ethyl-d5)-3,4-benzenediol; 1-(Ethyl-d5)-3,4-dihydroxybenzene; (Ethyl-d5)catechol; (Ethyl-d5)pyrocatechol; 4-Ethylcatechol-d5

Database IDs

• CAS Number: 1189508-64-2
• PubChem SID: 162262598
• PubChem CID: 45039194

CALCULATED PROPERTIES

• Acid pKa: 9.523667
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3240643
• LogD (pH = 7.4): 2.320871
• Log P: 2.3241053
• Molar Refractivity: 39.662 cm^3
• Polarizability: 15.217831 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E901762

Labelled 4-Ethylcatechol (E901760). 4-Ethylcatechol is one of the main phenolic off-flavour markers in French ciders.

REFERENCES

• Alonso-Salces, R., et al.: Anal. Bioanal. Chem., 379, 464 (2004)
• Xu, Y., et al.: J. Agr. Food Chemi., 55, 3051 (2004)