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281417

Sigma-Aldrich

3-Ethylphenol

technical grade, 80%

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Linear Formula:
C2H5C6H4OH
CAS Number:
620-17-7
Molecular Weight:
122.16
Beilstein:
1857002
MDL number:
MFCD00002311
UNSPSC Code:
12352100
PubChem Substance ID:
24856974

grade

technical grade

Assay

80%

refractive index

n20/D 1.533 (lit.)

density

1.001 g/mL at 25 °C (lit.)

SMILES string

CCc1cccc(O)c1

InChI

1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

InChI key

HMNKTRSOROOSPP-UHFFFAOYSA-N

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Application

3-Ethylphenol was used as standard in solid-phase microextraction-gas chromatographic-selected ion mode mass spectroscopic determination of phenolic compounds in cigarette smoke condensate.

Other Notes

remainder mainly 4-ethylphenol

Pictograms

CorrosionExclamation mark
GHS05,GHS07

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Dam. 1 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Quantitative Determination of Phenols in Mainstream Smoke with Solid-Phase Microextraction-Gas Chromatography-Selected Ion Monitoring Mass Spectrometry.
Clark TJ and Bunch JE.
Journal of Chromatographic Science, 34(6), 272-275 (1996)
Cynthia D Selassie et al.
Journal of medicinal chemistry, 48(23), 7234-7242 (2005-11-11)
In this comprehensive study on the caspase-mediated apoptosis-inducing effect of 51 substituted phenols in a murine leukemia cell line (L1210), we determined the concentrations needed to induce caspase activity by 50% (I50) and utilized these data to develop the following
Alfonso Pérez-Garrido et al.
Bioorganic & medicinal chemistry, 17(2), 896-904 (2008-12-06)
This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation

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