2-ethyl benzene thiol 4500-58-7

2-ethyl benzene thiol

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IUPAC name :

2-ethylbenzenethiol

InChI :

InChI=1/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

InChIKey :

ABROBCBIIWHVNS-UHFFFAOYAI

SMILES :

CCC1=CC=CC=C1S

cas number :	4500-58-7
(EINECS) number :	224-811-6
fema number :	3345
coe number :	11666
jecfa number :	529
fl. number :	12.054
molar refractivity :	43.97 ± 0.3 cm3
parachor :	332.3 ± 4.0 cm3
index of refraction :	1.565 ± 0.02
surface tension :	36.8 ± 3.0 dyne/cm
density :	1.024 ± 0.06 g/cm3
polarizability :	17.43 ± 0.5 10-24cm3
XlogP :	3.10
molecular weight :	138.2300000
formula :	C8 H10 S
NMR Predictor :	Predict

export tariff code :

2930.90

fda reg :

unspecified

Suppliers :

Endeavour :

2-(Ethyl)thiophenol
98%

Penta :

2-ethylthiophenol
(food grade)

Sigma-Aldrich-SAFC :

2-Ethylbenzenethiol
≥94%, Kosher

Treatt :

2-Ethylthiophenol

organoleptics :

odor type :

sulfurous

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in propylene glycol.

sulfury roasted

properties :

appearence :

colorless to yellow clear liquid

assay :

94.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.04000 to 1.04500 @ 25.00 °C.

pounds per gallon - calc. :

8.654 to 8.695

boiling point :

203.00 to 205.00 °C. @ 760.00 mm Hg

flash point :

177.00 °F. TCC ( 80.56 °C. )

logP (o/w) :

3.51

safety :

most important hazard(s) :

Xi - Irritant

R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

0.00012 (μg/capita/day)

recommendation for 2-ethyl benzene thiol usage levels up to :

not for fragrance use.

recommendation for 2-ethyl benzene thiol usage levels up to :

1.0000 ppm in the flavor.

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

2-ethylbenzenethiol

(EINECS) number :

224-811-6

chemidplus :

004500587

EPA Substance Registry Services :

4500-58-7

references :

2-ethylbenzenethiol

fl. number :

12.054

jecfa number :

529

NIST Chemistry WebBook :

4500587

pubchem :

203993

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
ortho-	ethyl benzene thiol
2-	ethyl benzenethiol
2-	ethyl phenyl mercaptan
2-	ethyl thiophenol (syn)
2-	ethylbenzenethiol
2-	ethylphenylmercaptan
soluble in :
	alcohol
insoluble in :
	water
stability :
	stable in most media
(odor and/or flavor) blends with :
1,2-	butane dithiol
(Z+E)-2,5-	dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-	dimethyl-3-thioacetoxytetrahydrofuran
	furfuryl mercaptan
(R,S)-2-	mercapto-3-butanol
2-	mercaptopropionic acid
(odor and/or flavor) used in :
	nut
natural occurrence in :
	found in nature

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