4-ethylbenzene-1,2-diol

• ChemBase ID: 140459
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: CCc1ccc(c(c1)O)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-ethylbenzene-1,2-diol
• IUPAC Traditional name: 4-ethylbenzene-1,2-diol
• Synonyms: 4-Ethyl-1,2-benzenediol; 4-Ethylpyrocatechol; 1-Ethyl-3,4-benzenediol; 1-Ethyl-3,4-dihydroxybenzene; Ethylcatechol; Ethylpyrocatechol; 4-Ethylcatechol; 3,4-Dihydroxyethylbenzene; 4-Ethylcatechol; 4-乙基儿茶酚; 4-乙基苯磷二酚; 4-乙基苯邻二酚

Database IDs

• CAS Number: 1124-39-6
• EC Number: 214-397-5
• MDL Number: MFCD00015847
• Beilstein Number: 2042062
• PubChem SID: 162234703
• PubChem CID: 70761

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: 15.140365 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-45 °C; 37-40°C
• Boiling Point: 105-107°C/0.5mm
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H10O2

DETAILS

Sigma Aldrich - 683957

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - 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)