roasted butanol-Spice database

2D:
3D:
CAS Number:	54957-02-7
FDA UNII:	T27YXW53EF
CoE Number:	2353
Category:	flavoring agents
IUPAC Name:	roasted butanol
InChI :	InChI=1/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
Std.InChI:	InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
InChIKey :	PHLKBLKTWMSFGF-UHFFFAOYAH
Std.InChIKey:	PHLKBLKTWMSFGF-UHFFFAOYSA-N
SMILES :	CC(C(C)SC(C)C(C)S)O
MDL:	MFCD00038597
Molar Refractivity :	56.37 ± 0.3 cm3 (est)
Parachor :	459.2 ± 4.0 cm3 (est)
Index of Refraction :	1.512 ± 0.02 (est)
Surface Tension :	35.8 ± 3.0 dyne/cm (est)
Density :	1.035 ± 0.06 g/cm3 (est)
Polarizability :	22.34 ± 0.5 10-24cm3 (est)

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:	Search
Google Books:	Search
Google Scholar: with word "volatile"	Search
Google Scholar: with word "flavor"	Search
Google Scholar: with word "odor"	Search
Perfumer and Flavorist:	Search
Google Patents:	Search
US Patents:	Search
EU Patents:	Search
Pubchem Patents:	Search
PubMed:	Search
NCBI:	Search
JECFA Food Flavoring:	547 alpha-methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide
DG SANTE Food Flavourings:	12.036 3-[(2-mercapto-1-methylpropyl)thio]-2-butanol
FEMA Number:	3509 alpha-methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide
FDA:	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):	54957-02-7 ; ALPHA-METHYL-BETA-HYDROXYPROPYL ALPHA-METHYL-BETA-MERCAPTOPROPYL SULFIDE

Physical Properties:

Appearance:	colorless clear liquid (est)
Assay:	94.00 to 100.00
Food Chemicals Codex Listed:	No
Boiling Point:	85.00 to 88.00 °C. @ 0.40 mm Hg
Vapor Pressure:	0.000268 mmHg @ 25.00 °C. (est)
Flash Point:	212.00 °F. TCC ( 100.00 °C. )
logP (o/w):	2.127 (est)
Shelf Life:	12.00 month(s) or longer if stored properly.
Storage:	store in cool, dry place in tightly sealed containers, protected from heat and light.
Soluble in:
	alcohol
	water, 828.9 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

roasted meaty burnt fatty sulfurous roasted meaty sulfurous fatty brothy sulfurous roasted meaty burnt savory

Cosmetic Information:

None found

Suppliers:

Beijing Lys Chemicals

A-Methyl-b-hydroxypropyl-a-methyl-b-mercaptopropyl sulfide

BOC Sciences

For experimental / research use only.

3-((2-Mercapto-1-methylpropyl)thio)-2-butanol

DeLong Chemicals America

a-Methyl-β-hydroxypropyl a-methyl-β-mercaptopropyl sulfide, Kosher

Endeavour Specialty Chemicals

3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol

Speciality Chemical Product Groups

Jinan Enlighten Chemical Technology(Wutong Aroma )

3-(3-Mercaptobutan-2-ylthio)butan-2-ol

M&U International

A-METHYL-B-HYDROXYPROPYL-A'-METHYL-B'-MERCAPTO PROPYL SULFIDE, Kosher

Penta International

a-METHYL-b-HYDROXYPROPYL-a-METHYL-b-MERCAPTOPROPYL SULFIDE

Robinson Brothers

3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol

https://www.robinsonbrothers.uk/chemistry-competences

Sunaux International

a-Methyl-b-hydroxypropyl-a'-methyl-b'-mercapto Propyl Sulfide

United International

A-Methyl-B-Hydroxypropyl-A’-Methyl-B’-Mercapto Propyl Sulfide

WholeChem

A-methyl-b-hydroxypropyl-a-methyl-b-mercaptopropyl sulfide

Safety Information:


Hazards identification

Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements

Pictogram

Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
flavoring agents
Recommendation for roasted butanol usage levels up to:
	not for fragrance use.

Maximised Survey-derived Daily Intakes (MSDI-EU):		ND (μg/capita/day)
NOEL (No Observed Effect Level):		2.8 (mg/kg bw per day)
Structure Class:		I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 10
Click here to view publication 10
		average usual ppm	average maximum ppm
baked goods:		-	0.75000
beverages(nonalcoholic):		-	-
beverages(alcoholic):		-	-
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	-
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	-
fruit ices:		-	-
gelatins / puddings:		-	-
granulated sugar:		-	-
gravies:		-	0.75000
hard candy:		-	-
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		-	-
meat products:		-	0.75000
milk products:		-	-
nut products:		-	-
other grains:		-	-
poultry:		-	-
processed fruits:		-	-
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		-	-
snack foods:		-	-
soft candy:		-	-
soups:		-	0.75000
sugar substitutes:		-	-
sweet sauces:		-	-

Safety References:

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :62090

National Institute of Allergy and Infectious Diseases:Data

3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol

Chemidplus:0054957027

References:

	3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
NIST Chemistry WebBook:	Search Inchi
Canada Domestic Sub. List:	54957-02-7
Pubchem (cid):	62090
Pubchem (sid):	135021366

Other Information:

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):	View
HMDB (The Human Metabolome Database):	HMDB37295
FooDB:	FDB016314
ChemSpider:	View
FAO:	alpha-Methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide

Potential Blenders and core components :

For Odor

alliaceous

dimethyl trisulfide
FL/FR

methyl furfuryl disulfide
FL/FR

propyl mercaptan
FL/FR

burnt

rum ether
FL/FR

caramellic

strawberry furanone
FL/FR

chocolate

2,6-

dimethyl pyrazine
FL/FR

coffee

coffee difuran
FL/FR

furfuryl mercaptan
FL/FR

2-

methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR

earthy

nutty pyrazine
FL/FR

fermented

ethyl crotonate
FL/FR

fresh

10-

undecen-1-yl acetate
FL/FR

fruity

3-

mercaptohexyl acetate
FL/FR

(E)-7-

methyl-3-octen-2-one
FL/FR

prunus amygdalus amara seed extract
FL/FR

tropical thiazole
FL/FR

tropical trithiane
FL/FR

(E)-2-

undecenal
FL/FR

green

2-

heptyl furan
FL/FR

(E,Z)-2,6-

nonadienal
FL/FR

meaty

meaty dithiane
FL/FR

4-

methyl nonanoic acid
FL/FR

sulfurol
FL/FR

sulfuryl acetate
FL/FR

moldy

strawberry furanone methyl ether
FL/FR

musty

hazelnut pyrazine
FL/FR

nutty

2-

ethyl pyrazine
FL/FR

2-

ethyl-4-methyl thiazole
FL/FR

filbert heptenone
FL/FR

2,6-

lutidine
FL/FR

2-

methyl-3-(methyl thio) pyrazine
FL/FR

phenolic

2,3-

dimethyl benzofuran
FL/FR

ortho-

guaiacol
FL/FR

4-

vinyl phenol
FL/FR

roasted

trigonella foenum-graecum seed oil CO2 extract
FL/FR

smoky

2,6-

dimethoxyphenol
FL/FR

pyroligneous acids
FL/FR

sulfurous

benzothiazole
FL/FR

ethyl 2-mercaptopropionate
FL/FR

ethyl 3-mercaptopropionate
FL/FR

fish thiol
FL/FR

furfuryl thioacetate
FL/FR

2-

mercaptopropionic acid
FL/FR

4-

methyl 4-mercaptopentan-2-one 1% solution
FL/FR

methyl mercaptan
FL/FR

2-(

methyl thio) phenol
FL/FR

1-

phenethyl mercaptan
FL/FR

tobacco

methyl benzoxole
FL/FR

For Flavor

No flavor group found for these

4-

acetyl-2-methyl pyrimidine
FL

amyl mercaptan
FL

1,2-

butane dithiol
FL

2-(2-

butyl)-4,5-dimethyl-3-thiazoline
FL

2,5-

diethyl thiazole
FL

dihydro-2,4,6-trimethyl-1,3,5(4H)-dithiazine
FL

dimethyl tetrasulfide
FL

2,6-

dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
FL

bis(2,5-

dimethyl-3-furyl) disulfide
FL

(Z+E)-2,5-

dimethyl-3-tetrahydrofuran thiol
FL

(Z+E)-2,5-

dimethyl-3-thioacetoxytetrahydrofuran
FL

2,5-

dimethyl-3-thiofuroyl furan
FL

S-

ethyl 2-acetyl aminoethane thioate
FL

ethyl 3-mercaptopropionate
FL/FR

2-

ethyl-3-methyl thiopyrazine
FL

(Z+E)-5-

ethyl-4-methyl-2-(2-butyl) thiazoline
FL

(Z+E)-5-

ethyl-4-methyl-2-(2-methyl propyl) thiazoline
FL

2-

hexyl thiophene
FL

1-(3-

hydroxy-5-methyl-2-thienyl) ethanone
FL

3-

mercapto-3-methyl butyl formate
FL

4-

mercapto-3-methyl-2-butanol
FL

4-

methyl 4-mercaptopentan-2-one 1% solution
FL/FR

methyl dihydrofuran thiol
FL

2-

methyl thiazolidine
FL

2-

methyl-1-butane thiol
FL

4-

methyl-2-(methyl thiomethyl)-2-hexenal
FL

2-

methyl-2-thiazoline
FL

2-

methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR

2-

methyl-3-(methyl thio) pyrazine
FL/FR

3-((2-

methyl-3-furyl)thio)-4-heptanone
FL

4-((2-

methyl-3-furyl)thio)-5-nonanone
FL

1,9-

nonane dithiol
FL

peanut dithiazine
FL

1-

phenethyl mercaptan
FL/FR

iso

propyl disulfide
FL

2-iso

propyl-3-(methyl thio) pyrazine
FL

thiazole
FL

3-

thienyl mercaptan
FL

thioacetic acid
FL

3,5-

diisopropyl-1,2,4-trithiolane
FL

3,5-

dimethyl-1,2,4-trithiolane
FL

3,7-

dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
FL

2,4-

dimethyl-3-oxazoline
FL

4-

mercapto-2-pentanone 1% in acetoin
FL

2-

methyl-1-methyl thio-2-butene
FL

3-

methyl-1,2,4-trithiane
FL

pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
FL

1-(2-

alliaceous

1,3-

cyclopentyl mercaptan
FL

dicyclohexyl disulfide
FL

dimethyl trisulfide
FL/FR

garlic oil extenders
FL

3-

mercapto-2-methyl pentanol
FL

3-

mercapto-2-pentanone
FL

propyl mercaptan
FL/FR

3-

tetrahydrothiophenone
FL

tropical thiazole
FL/FR

bacon

bacon reaction crispy
FL

beefy

bready

burnt

1,6-

rum ether
FL/FR

caramellic

strawberry furanone
FL/FR

chemical

2,3-

dimethyl benzofuran
FL/FR

2,5-

dimethyl furan
FL

coffee

coffee difuran
FL/FR

2-

ethyl-4-methyl thiazole
FL/FR

furfuryl mercaptan
FL/FR

methyl furfuryl disulfide
FL/FR

methyl furfuryl mercaptopropionate
FL

methyl furfuryl thiol
FL

earthy

difurfuryl sulfide
FL

(±)-2-

mercapto-5-methylheptan-4-one
FL

1,8-

octane dithiol
FL

2-

thienyl disulfide
FL

eggy

iso

propyl mercaptan
FL

fatty

pork

fat extract
FL

2-

heptyl furan
FL/FR

4-

methyl nonanoic acid
FL/FR

(E)-7-

methyl-3-octen-2-one
FL/FR

2-

pentyl thiophene
FL

fruity

2-

ethyl-2,5-dihydro-4-methyl thiazole
FL

tropical trithiane
FL/FR

greasy

10-

undecen-1-yl acetate
FL/FR

green

4-

methyl thiazole
FL

(E,Z)-2,6-

nonadienal
FL/FR

4-

penten-1-yl acetate
FL

herbal

celery seed oleoresin
FL

malty

yeast thiazoline
FL

meaty

4-

allyl-2,6-dimethoxyphenol
FL

bacon flavor
FL

maple

bacon flavor
FL

beef broth flavor
FL

BBQ

beef flavor
FL

roast

beef flavor
FL

juicy

beef flavor
FL

beef flavor base
FL

benzothiazole
FL/FR

brown flavor
FL

chicken bone extract
FL

chicken broth flavor
FL

grilled

roast

chicken key
FL

chicken soup stock flavor
FL

2,6-

dimethyl pyrazine
FL/FR

2,6-

dimethyl thiophenol
FL

2,5-

dimethyl-3-furan thiol
FL

2',3-

dimethyl-3',4-dioxa-2,8-dithiabicyclo(3.3.0)octane spirocyclopentane
FL

1,1-

ethane dithiol 1% in ethanol 94.5% / ethyl acetate 4%
FL

ethyl 2-hydroxyethyl sulfide
FL

furfuryl 2-methyl-3-furyl disulfide
FL

4-

furfuryl thio-2-pentanone
FL

ham enhancers
FL

ham flavor
FL

hot dog flavor
FL

lamb flavor
FL

liver flavor
FL

meat broth concentrates
FL

meat flavors
FL

meaty dithiane
FL/FR

meaty enhancers
FL

3-

mercapto-2-butanone
FL

(R,S)-2-

mercapto-3-butanol
FL

3-

mercapto-3-methyl butanol
FL

2-

mercaptomethyl pyrazine
FL

2-

mercaptopropionic acid
FL/FR

2-

methyl 3-(methyl thio) furan
FL

2-(

methyl thio) phenol
FL/FR

methyl thiofuryl butanal
FL

12-

methyl tridecanal
FL

bis(2-

methyl-3-furyl) disulfide
FL

S-(2-

methyl-3-furyl) ethane thioate
FL

2-

methyl-3-tetrahydrofuran thiol
FL

2-

methyl-3-thioacetoxytetrahydrofuran
FL

pepperoni flavor
FL

phenyl mercaptan
FL

roasted

pork flavor
FL

grilled

pork flavor
FL

propyl 2-mercaptopropionate
FL

pyrazinyl ethane thiol
FL

2-

pyridinyl methane thiol
FL

rabbit flavor
FL

grilled

steak flavor
FL

sulfurol
FL/FR

sulfuryl acetate
FL/FR

thialdine
FL

ortho-

thiocresol
FL

ortho-

smoked

roast

veal flavor
FL

Potential Uses:

FL	coffee
FL	garlic
FL	meat
FL	nut
FL	onion

Occurrence (nature, food, other):

not found in nature

Synonyms:

2-	butanol, 3-((2-mercapto-1-methylpropyl)thio)-
2-	butanol, 3-[(2-mercapto-1-methylpropyl)thio]-
3-2-	mercapto-1-methyl propyl thio-2-butanol
3-((2-	mercapto-1-methyl propyl)thio)-2-butanol
3-[(2-	mercapto-1-methylpropyl)thio]-2-butanol
3-(1-	methyl-2-sulfanylpropylthio)butan-2-ol
a-	methyl-b-hydroxypropyl a-methyl-b-mercaptopropyl sulfide
a-	methyl-b-hydroxypropyl-a-methyl-b-mercaptopropyl sulfide
a-	methyl-b-hydroxypropyl-a'-methyl-b'-mercapto propyl sulfide
alpha-	methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide
a-	methyl-β-hydroxypropyl a-methyl-β-mercaptopropyl sulfide
3-[(3-	sulfanyl-2-butanyl)sulfanyl]-2-butanol
3-[(3-	sulfanylbutan-2-yl)sulfanyl]butan-2-ol
3-(3-	sulfanylbutan-2-ylsulfanyl)butan-2-ol
	thionol-966 (IFF)

Articles:

US Patents:3,959,509 - Flavoring foodstuffs using sulfur-containing compounds