butyl mercaptan 109-79-5

butyl mercaptan

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IUPAC name :

butane-1-thiol

InChI :

InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3

InChIKey :

WQAQPCDUOCURKW-UHFFFAOYAG

SMILES :

CCCCS

cas number :	109-79-5
(EINECS) number :	203-705-3
beilstein number :	1730908
fema number :	3478
coe number :	526
jecfa number :	511
fl. number :	12.010
molar refractivity :	28.47 ± 0.3 cm3
parachor :	243.1 ± 4.0 cm3
index of refraction :	1.437 ± 0.02
surface tension :	25.1 ± 3.0 dyne/cm
density :	0.830 ± 0.06 g/cm3
polarizability :	11.28 ± 0.5 10-24cm3
XlogP :	2.20
XlogP3 :	2.30
molecular weight :	90.1872000 (IUPAC)
formula :	C4 H10 S
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Frutarom :

BUTYL MERCAPTAN
≥99.00%, NI, Kosher
Odor: Cabbage, Earthy, Onion, Sulphurus

1-Butanethiol
97%

1-Butanethiol
≥98%
Odor: alliaceous (onion, garlic)

TCI AMERICA :

1-Butanethiol
>97.0%(GC)

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 garlic onion egg coffee

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.84200 to 0.84700 @ 25.00 °C.

pounds per gallon - calc. :

7.006 to 7.048

refractive index :

1.44400 to 1.45200 @ 20.00 °C.

melting point :

-116.00 °C. @ 760.00 mm Hg

boiling point :

97.00 to 98.40 °C. @ 760.00 mm Hg

vapor pressure :

45.50000 mm/Hg @ 25.00 °C.

vapor density :

3.1 ( Air = 1 )

flash point :

55.00 °F. TCC ( 12.78 °C. )

logP (o/w) :

2.28

safety :

most important hazard(s) :

Xn - Harmful.

R 11 - Highly flammable.
R 20/22 - Harmful by inhalation and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.

Oral Toxicity(LD50) :

Gavage-Rat    1500.00  mg/kg
(Fairchild & Stokinger, 1958)

Intraperitoneal-Rat    399.00  mg/kg
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Oral-Mouse    3000.00  mg/kg
"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol.Pg.982, 1986

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Inhalation-Rat  4020.00  ppm/4H
  American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Inhalation-Mouse  2500.00  ppm/4H
  American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

safety in use :

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

0.39 (μg/capita/day)

recommendation for butyl mercaptan usage levels up to :

not for fragrance use.

recommendation for butyl mercaptan 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

NIOSH International Chemical Safety Cards :

NIOSH Pocket Guide :

NLM Hazardous Substances Data Bank :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 3336

WGK Germany :

butane-1-thiol

(EINECS) number :

RTECS :

chemidplus :

EPA Substance Registry Services :

109-79-5

references :

butane-1-thiol

fl. number :

12.010

jecfa number :

511

NIST Chemistry WebBook :

1083849002

pubchem :

151127

other :

VCF-Online:

VCF Volatile Compounds in Food

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
	bear skunk
1-	butane thiol
	butane-1-thiol
1-	butanethiol
N-	butyl mercaptan
	butyl thioalcohol
	butyl thiol
1-	mercaptobutane
	thiobutyl alcohol
soluble in :
	oils, slightly
	water, 597 mg/L @ 20C
(odor and/or flavor) blends with :
	allyl mercaptan
4-	aminobutyric acid
	benzyl methyl sulfide
N-(2-(3,4-	dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
2,5-	dimethyl furan
2,5-	dimethyl pyrazine
2,6-	dimethyl pyrazine
2,4-	dimethyl thiazole
	dimethyl trisulfide
2,4-	dimethyl-3-oxazoline
	furfuryl isopropyl sulfide
3-	mercapto-2-butanone
3-	mercapto-2-pentanone
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
2-(	methyl thio) methyl-2-butenal
3-	methyl-2-butane thiol
2-	methyl-3-tetrahydrofuran thiol
1,9-	nonane dithiol
2-	pyridinyl methane thiol
	sulfurol
	sulfuryl acetate
1-(2-	thienyl) butanone
2,4,5-	trimethyl oxazole
(odor and/or flavor) used in :
	beef
	cheese
	egg
	garlic
	onion
natural occurrence in :
	beef
	beer
	cheese cheddar cheese
	egg boiled egg

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