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1124-39-6 molecular structure
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4-ethylbenzene-1,2-diol

ChemBase ID: 140459
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

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

Cite this record

CBID:140459 http://www.chembase.cn/molecule-140459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1124-39-6
EC Number
214-397-5
MDL Number
MFCD00015847
Beilstein Number
2042062
PubChem SID
162234703
PubChem CID
70761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.523667  H Acceptors
H Donor LogD (pH = 5.5) 2.3240643 
LogD (pH = 7.4) 2.320871  Log P 2.3241053 
Molar Refractivity 39.662 cm3 Polarizability 15.140365 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-45 °C expand Show data source
37-40°C expand Show data source
Boiling Point
105-107°C/0.5mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 683957 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - E901760 external link
4-Ethylcatechol is one of the main phenolic off-flavour markers in French ciders.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Alonso-Salces, R., et al.: Anal. Bioanal. Chem., 379, 464 (2004)
  • • Xu, Y., et al.: J. Agr. Food Chemi., 55, 3051 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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