2-phenethyl mercaptan 4410-99-5

2-phenethyl mercaptan

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IUPAC name :

2-phenylethanethiol

InChI :

InChI=1/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey :

ZMRFRBHYXOQLDK-UHFFFAOYAS

SMILES :

C1=CC=C(C=C1)CCS

cas number :	4410-99-5
(EINECS) number :	224-563-9
beilstein number :	1446618
fema number :	3894
coe number :	11561
jecfa number :	527
fl. number :	12.194
molar refractivity :	43.69 ± 0.3 cm3
parachor :	335.7 ± 4.0 cm3
index of refraction :	1.554 ± 0.02
surface tension :	36.8 ± 3.0 dyne/cm
density :	1.014 ± 0.06 g/cm3
polarizability :	17.32 ± 0.5 10-24cm3
XlogP :	2.80
molecular weight :	138.2300000
formula :	C8 H10 S
BioActivity Analysis :	69241
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Penta :

phenyl ethyl mercaptan

Sigma-Aldrich-SAFC :

Phenylethyl mercaptan
≥99%

organoleptics :

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in propylene glycol.

rubber

properties :

appearence :

colorless clear liquid

assay :

99.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.02700 to 1.03700 @ 25.00 °C.

pounds per gallon - calc. :

8.546 to 8.629

refractive index :

1.56000 to 1.61500 @ 20.00 °C.

boiling point :

217.00 to 218.00 °C. @ 760.00 mm Hg

flash point :

195.00 °F. TCC ( 90.56 °C. )

logP (o/w) :

2.87

safety :

most important hazard(s) :

None - None found.

S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.

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) :

ND (μg/capita/day)

recommendation for 2-phenethyl mercaptan usage levels up to :

not for fragrance use.

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

WGK Germany :

2-phenylethanethiol

(EINECS) number :

224-563-9

chemidplus :

004410995

EPA Substance Registry Services :

4410-99-5

dtp/nci :

2616

references :

2-phenylethanethiol

fl. number :

12.194

jecfa number :

527

NIST Chemistry WebBook :

654325863

pubchem :

655174

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
2-	phenethyl thiol
2-	phenyl ethane thiol
2-	phenyl ethane-1-thiol
	phenyl ethyl mercaptan
2-	phenyl ethyl mercaptan
2-	phenyl ethyl thiol
2-	phenylethanethiol
soluble in :
	alcohol
	heptane
	triacetin
insoluble in :
	water
(odor and/or flavor) blends with :
	benzothiazole
	butylated hydroxyanisole
2-	naphthyl mercaptan
2-	thienyl disulfide
ortho-	thiocresol
	tyramine
natural occurrence in :
	found in nature

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