phenyl mercaptan 108-98-5

phenyl mercaptan

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IUPAC name :

benzenethiol

InChI :

InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

InChIKey :

RMVRSNDYEFQCLF-UHFFFAOYAL

SMILES :

C1=CC=C(C=C1)S

(EINECS) number :	203-635-3
cas number :	108-98-5
beilstein number :	0506523
fema number :	3616
coe number :	11585
jecfa number :	525
fl. number :	12.080
molar refractivity :	34.42 ± 0.3 cm3
parachor :	255.7 ± 4.0 cm3
index of refraction :	1.589 ± 0.02
surface tension :	39.4 ± 3.0 dyne/cm
density :	1.079 ± 0.06 g/cm3
polarizability :	13.64 ± 0.5 10-24cm3
xlogp :	2.40
molecular weight :	110.1768400
formula :	C6 H6 S

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Sigma-Aldrich-SAFC :

Benzenethiol
≥98%

organoleptics :

odor type :

meaty

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in propylene glycol.

repulsive penetrating garlic

properties :

appearence :

colorless to pale yellow clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.07300 to 1.08000 @ 25.00 °C.

pounds per gallon - calc. :

8.928 to 8.987

refractive index :

1.58900 to 1.59300 @ 20.00 °C.

melting point :

-15.00 °C. @ 760.00 mm Hg

boiling point :

169.00 °C. @ 760.00 mm Hg

boiling point :

46.40 °C. @ 10.00 mm Hg

logp :

2.52

safety :

Oral Toxicity(LD50) :

Oral-Rat 46.20 mg/kg

Dermal Toxicity(LD50) :

Skin-Rabbit 134.00 mg/kg

flash point ( Deg. F. ) :

123.00 °F. TCC ( 50.56 °C. )

recommendation for phenyl mercaptan usage levels up to :

not for fragrance use.

recommendation for phenyl mercaptan usage levels up to :

0.5000 ppm in the flavor.

safety links :

(EINECS) number :

203-635-3

RTECS :

DC0525000 for 108-98-5

chemidplus :

000108985

EPA Substance Registry Services :

108-98-5

NLM Chemical Carcinogenesis Research Information System :

108-98-5

NLM Developmental and Reproductive Toxicity :

108-98-5

NLM Env. Mutagen Info. Center :

108-98-5

NLM GENetic TOXicology :

108-98-5

dtp/nci :

6953

EPI System :

view

other :

references :

jecfa number :

525

fl. number :

12.080

pubchem :

151083

synonyms :
	benzene thiol
	mercaptobenzene
	phenyl mercaptan
	phenyl thiol
	thiophenol
soluble in :
	alcohol, slightly
	ether
	oils
	water, 835 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) blends with :
4-	acetyl-2-methyl pyrimidine
3-	acetyl-2,5-dimethyl thiophene
4-	allyl-2,6-dimethoxyphenol
4-	aminobutyric acid
	amyl mercaptan
	bacon dithiazine
	benzyl disulfide
	benzyl methyl sulfide
	birch tar oil
1,3-	butane dithiol
2,3-	butane dithiol
2-	butenoic acid
2-iso	butyl-4,5-dimethyl oxazole
2-(2-	butyl)-4,5-dimethyl-3-thiazoline
	butyraldehyde
	cade oil
	caramel furanone
	cedarwood oil china
	cocoa pyrazine
	coffee difuran
	coffee dione
	cyclopropyl (E,Z)-2,6-nonadienamide
2,5-	diethyl thiazole
3,5-	diethyl-2-methyl pyrazine
2,5-	diethyl-3-methyl pyrazine
	difurfuryl sulfide
2,5-	dihydroxy-1,4-dithiane
N-(2,4-	dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
N-(2-(3,4-	dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
	dimethyl dihydrocyclopentapyrazine
2,5-	dimethyl furan
	dimethyl tetrasulfide
2,6-	dimethyl thiophenol
	dimethyl trisulfide
4,5-	dimethyl-2-ethyl thiazole
4,5-	dimethyl-2-ethyl-3-thiazoline
4,5-	dimethyl-2-propyl oxazole
3,7-	dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
2,6-	dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
2,5-	dimethyl-3-furan thiol
bis(2,5-	dimethyl-3-furyl) disulfide
2,5-	dimethyl-3-thiofuroyl furan
2,5-	dimethyl-4-ethyl oxazole
	diphenyl disulfide
	dipropyl disulfide
1,1-	ethane dithiol 1% in ethanol
2-	ethoxythiazole
	ethyl (E,Z)-2,6-nonadienamide
S-	ethyl 2-acetyl aminoethane thioate
	ethyl 3-mercaptopropionate
	ethyl 4-(acetyl thio) butyrate
	ethyl dimethyl pyrazine
2-	ethyl furan
S-	ethyl thioacetate
2-	ethyl-3,5(6)-dimethyl pyrazine mixture
(Z+E)-5-	ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-	ethyl-4-methyl-2-(2-methyl propyl) thiazoline
	fish thiol
	furfuryl isopropyl sulfide
	furfuryl mercaptan
4-	furfuryl thio-2-pentanone
	furfuryl thioacetate
	hazelnut pyrazine
N-(	heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamide
1,6-	hexane dithiol
	hexyl mercaptan
	meaty dithiane
4-	mercapto-2-pentanone 1% in acetoin
2-	mercapto-3-pentanone
2-	mercaptomethyl pyrazine
2-	mercaptopropionic acid
N1-(2-	methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
N1-(2-	methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamide
	methyl 2-methyl-3-furyl disulfide
2-	methyl 3-(methyl thio) furan 10% in triacetin
4-	methyl 4-mercaptopentan-2-one 1% in pg
	methyl benzoxole
	methyl dihydrofuran thiol
4-	methyl nonanoic acid
2-	methyl pyrazine
5-	methyl quinoxaline
2-	methyl thiazolidine
2-(	methyl thio) ethanol
2-(	methyl thio) methyl-2-butenal
12-	methyl tridecanal
2-	methyl-1-methyl thio-2-butene
3-	methyl-2-butane thiol
2-	methyl-3-(methyl thio) pyrazine
2-	methyl-3-furyl tetrasulfide
bis(2-	methyl-3-furyl) disulfide
S-(2-	methyl-3-furyl) ethane thioate
3-((2-	methyl-3-furyl)thio)-4-heptanone
4-((2-	methyl-3-furyl)thio)-5-nonanone
2-	methyl-3-tetrahydrofuran thiol
2-	naphthyl mercaptan
1,9-	nonane dithiol
	nutty thiazole
1,8-	octane dithiol
	peanut dithiazine
1-	phenethyl mercaptan
1,3-	propane dithiol
iso	propenyl pyrazine
2-	propionyl-2-thiazoline
	propyl 2-mercaptopropionate
	propyl 2-methyl-3-furyl disulfide
	propyl 4-hydroxybenzoate
iso	propyl disulfide
iso	propyl mercaptan
	pyrazinyl ethane thiol
2-	pyridinyl methane thiol
	pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
	roasted butanol
	rum ether
	shoyu furanone
	sulfuryl acetate
3-	tetrahydrothiophenone
2,3,5,6-	tetramethyl pyrazine
	thialdine
3-	thienyl mercaptan
1-(2-	thienyl) butanone
ortho-	thiocresol
	thioguaiacol
2-	thiophene thiol
	tropical trithiane
	tyramine
	whiskey lactone
	yeast thiazoline
(odor and/or flavor) used in :
	coffee
	garlic
	meat
	nut
	onion
natural occurrence in :
	found in nature

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