EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

isobutyl mercaptan
2-methyl-1-propanethiol

Supplier Sponsors

CAS Number: 513-44-0Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:208-162-6
FDA UNII:9H070UFP2X
Nikkaji Web:J6.281B
Beilstein Number:1730890
MDL:MFCD00004882
CoE Number:11536
XlogP3-AA:1.80 (est)
Molecular Weight:90.18870000
Formula:C4 H10 S
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
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:512 2-methyl-1-propanethiol
FLAVIS Number:12.173 (Old)
DG SANTE Food Flavourings:12.173 2-methylpropane-1-thiol
FEMA Number:3874 2-methyl-1-propanethiol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):513-44-0 ; 2-METHYL-1-PROPANETHIOL
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 92.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.82900 to 0.83600 @ 25.00 °C.
Pounds per Gallon - (est).: 6.898 to 6.956
Refractive Index:1.43800 to 1.44100 @ 20.00 °C.
Melting Point: -70.00 °C. @ 760.00 mm Hg
Boiling Point: 88.50 °C. @ 760.00 mm Hg
Vapor Pressure:74.122002 mmHg @ 25.00 °C. (est)
Vapor Density:3.1 ( Air = 1 )
Flash Point: 15.00 °F. TCC ( -9.44 °C. )
logP (o/w): 2.305 (est)
Soluble in:
 alcohol
 oils
 water, 1723 mg/L @ 25 °C (est)
Similar Items:note
allyl mercaptan
amyl mercaptan
isoamyl mercaptan
sec-amyl mercaptan
tert-amyl mercaptan
benzyl mercaptan
buchu mercaptan
butyl mercaptan
tert-butyl mercaptan
cetyl mercaptan
cyclohexyl mercaptan
cyclopentyl mercaptan
decyl mercaptan
dodecyl mercaptan
2-ethyl hexyl mercaptan
ethyl mercaptan
ethylene mercaptan
furfuryl mercaptan
grapefruit mercaptan
heptyl mercaptan
hexyl mercaptan
methyl mercaptan
2-naphthyl mercaptan
nonyl mercaptan
octyl mercaptan
peach mercaptan
1-phenethyl mercaptan
2-phenethyl mercaptan
phenyl mercaptan
prenyl mercaptan
propyl mercaptan
isopropyl mercaptan
2-thienyl mercaptan
3-thienyl mercaptan
tridecyl mercaptan
undecyl mercaptan
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
cooked vegetable mustard
Odor Description:at 0.10 % in propylene glycol. cooked vegetable mustard
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Advanced Biotech
ISOBUTYL MERCAPTAN
92% min.
Ambles Nature et Chimie
ISOBUTYL MERCAPTAN
Augustus Oils
Iso Butyl Mercaptan
Services
Beijing Lys Chemicals
isoButyl mercaptan
DeLong Chemicals America
Isobutyl mercaptan, Kosher
Jinan Enlighten Chemical Technology(Wutong Aroma )
isoButyl mercaptan, Kosherk
M&U International
isoBUTYL MERCAPTAN, Kosher
Penta International
ISOBUTYL MERCAPTAN, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
2-Methyl-1-propanethiol
Sigma-Aldrich
2-Methyl-1-propanethiol, ≥95%, FG
Certified Food Grade Products
Sunaux International
isoButyl Mercaptan
TCI AMERICA
For experimental / research use only.
isobutyl mercaptan >98.0%(GC)
Tengzhou Jitian Aroma Chemiclal
isoButyl Mercaptan
Tengzhou Xiang Yuan Aroma Chemicals
isoButyl Mercaptan
WholeChem
Isobutyl mercaptan
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 12 - Extremely flammable.
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 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.
 
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:
gavage-rat LD50 7168 mg/kg
(Fairchild & Stokinger, 1958)

intraperitoneal-rat LD50 917 mg/kg
BEHAVIORAL: EXCITEMENT PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

oral-rat LD50 7168 mg/kg
BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for isobutyl mercaptan usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/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: 18
 average usual ppmaverage maximum ppm
baked goods: 0.100005.00000
beverages(nonalcoholic): 0.100005.00000
beverages(alcoholic): --
breakfast cereal: 0.100005.00000
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.100005.00000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.100005.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.100005.00000
milk products: 0.100005.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 3000.0000010000.00000
snack foods: --
soft candy: 0.100005.00000
soups: 0.100005.00000
sugar substitutes: --
sweet sauces: 0.100005.00000
 
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

Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):513-44-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10558
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2347
WGK Germany:3
2-methylpropane-1-thiol
Chemidplus:0000513440
RTECS:TZ7630000 for cas# 513-44-0
 
References:
 2-methylpropane-1-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:513-44-0
Pubchem (cid):10558
Pubchem (sid):134978388
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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):HMDB31245
FooDB:FDB003273
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:2-Methyl-1-propanethiol
 
Potential Blenders and core components note
For Odor
alliaceous
ferula assa-foetida gum oil
FL/FR
methyl furfuryl disulfide
FL/FR
chocolate
2,4,5-
trimethyl thiazole
FL/FR
earthy
1-
octen-3-ol
FL/FR
ethereal
ethyl pyruvate
FL/FR
fatty
5-
methyl-5-hexen-2-one
FL/FR
fruity
hexanal propylene glycol acetal
FL/FR
2-
pentyl furan
FL/FR
tropical thiazole
FL/FR
green
cortex pyridine
FL/FR
ethyl (E)-2-hexenoate
FL/FR
geranium thiazole
FL/FR
(Z)-4-
heptenal
FL/FR
(Z)-3-
hexen-1-yl (E)-crotonate
FL/FR
(Z)-3-
hexen-1-yl formate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
(Z)-3-
hexen-1-yl phenyl acetate
FL/FR
(Z)-3-
hexen-1-yl pyruvate
FL/FR
(Z)-3-
hexen-1-yl tiglate
FL/FR
4-
hexenol
FL/FR
hexyl hexanoate
FL/FR
melon nonenoate
FL/FR
2,6-
nonadien-1-ol
FL/FR
2-
octen-1-ol
FL/FR
1-
penten-3-ol
FL/FR
melon
(Z)-6-
nonen-1-ol
FL/FR
minty
iso
propyl tiglate
FL/FR
musty
hazelnut pyrazine
FL/FR
nutty
2-
acetyl-3-methyl pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
2-
methyl-3-(methyl thio) pyrazine
FL/FR
vinyl sulfurol
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
benzothiazole
FL/FR
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
grapefruit menthane
FL/FR
lychee mercaptan acetate
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
3-(
methyl thio) hexanol
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
mesityl oxide
FL/FR
methional
FL/FR
tetrahydrofurfuryl alcohol
FL/FR
waxy
methyl octanoate
FL/FR
For Flavor
No flavor group found for these
(E)-
aconitic acid
FL
2-(2-
butyl)-4,5-dimethyl-3-thiazoline
FL
3,6-
diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglyceri
FL
diisopropyl sulfide
FL
2-
ethyl-4,5-dimethyl oxazole
FL
(Z)-3-
hexen-1-yl (E)-crotonate
FL/FR
2-
hexenal
FL
(E)-4-
hexenal
FL
2-
methyl thiazole
FL
4-(
methyl thio) butanol
FL
2-
methyl-3-(methyl thio) pyrazine
FL/FR
2-
methyl-5-methoxythiazole
FL
4-
pentenyl isothiocyanate
FL
2-iso
propyl-3-(methyl thio) pyrazine
FL
alliaceous
alliaceous
cyclopentyl mercaptan
FL
ferula assa-foetida gum oil
FL/FR
2-
methyl thioacetaldehyde
FL
3-
tetrahydrothiophenone
FL
tropical thiazole
FL/FR
coffee
methyl furfuryl disulfide
FL/FR
ethereal
5-
methyl-5-hexen-2-one
FL/FR
fatty
(E,E)-2,4-
heptadienal
FL
2-
octen-1-ol
FL/FR
(E)-2-
octenoic acid
FL
fruity
ethyl (E)-2-hexenoate
FL/FR
hexanal propylene glycol acetal
FL/FR
hexyl hexanoate
FL/FR
green
cortex pyridine
FL/FR
dihydroxyacetophenone (mixed isomers)
FL
geranium thiazole
FL/FR
(E)-2-
heptenal
FL
(Z)-4-
heptenal
FL/FR
(Z)-3-
hexen-1-yl formate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
(Z)-3-
hexen-1-yl phenyl acetate
FL/FR
(Z)-3-
hexen-1-yl pyruvate
FL/FR
(Z)-3-
hexen-1-yl tiglate
FL/FR
melon nonenoate
FL/FR
methyl octanoate
FL/FR
3-(5-
methyl-2-furyl) butanal
FL
2,6-
nonadien-1-ol
FL/FR
2,4-
octadienal
FL
4-
penten-1-yl acetate
FL
1-
penten-3-ol
FL/FR
2-
pentyl furan
FL/FR
2-
propyl pyrazine
FL
iso
propyl tiglate
FL/FR
propylene glycol acetone ketal
FL
juicy
lychee mercaptan acetate
FL/FR
malty
yeast thiazoline
FL
meaty
benzothiazole
FL/FR
3-
mercapto-3-methyl butanol
FL
metallic
4-
hexenol
FL/FR
3-(
methyl thio) hexanol
FL/FR
mushroom
1-
octen-3-ol
FL/FR
musty
2-
ethoxythiazole
FL
hazelnut pyrazine
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
nutty
2-
acetyl-3-methyl pyrazine
FL/FR
3,5-
diethyl-2-methyl pyrazine
FL
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
tetrahydrofurfuryl alcohol
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
vinyl sulfurol
FL/FR
onion
methyl propyl disulfide
FL
2-
methyl-1,3-dithiolane
FL
propyl thioacetate
FL
potato
mesityl oxide
FL/FR
roasted
ethyl 3-(furfuryl thio) propionate
FL
rummy
ethyl pyruvate
FL/FR
spicy
ethyl vinyl ketone
FL/FR
jalapeno oleoresin
FL
sulfurous
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
furfuryl methyl sulfide
FL
grapefruit menthane
FL/FR
methyl 2-methyl-3-furyl disulfide
FL
methyl benzyl disulfide
FL
methyl thiomethyl butyrate
FL
potato butanone
FL
2,4,6-
trithiaheptane 10% in triacetin
FL
tomato
methional
FL/FR
tropical
3-
mercaptohexyl butyrate
FL
psidium guajava fruit
FL
vegetable
1-
furfuryl pyrrole
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
radish isothiocyanate
FL
waxy
(Z)-6-
nonen-1-ol
FL/FR
 
Potential Uses:
FL/FRasafoetida
FLasparagus
FLchive
FRcumin oil replacer
FLdurian
FLgarlic
FLjackfruit
FLleek
FLmustard
FLonion
FRpepper
FL/FRpepper black pepper
 pepper chili pepper
FLpepper tabasco pepper
FL/FRpepper tree berry
FLsavory
FLscallion
FLshallot
FLvegetable
FLwasabi
 watercress nasturtium
 
Occurrence (nature, food, other):note
 beef cooked beef
Search PMC Picture
 guava fruit
Search Trop Picture
 shrimp roasted shrimp
Search PMC Picture
 
Synonyms:
isobutane thiol
1-isobutanethiol
isobutanethiol
isobutyl thiol
isobutylmercaptan
2-methyl propane-1-thiol
2-methyl-1-propane thiol
2-methyl-1-propanethiol
2-methylpropane-1-thiol
2-methylpropanethiol
 propanethiol, 2-methyl-
1-propanethiol, 2-methyl-
 
 
Notes:
Food additive listed in the EAFUS Food Additive Database (Jan. 2001). Found in guava, milk, cooked beef, cooked pork and beer. Flavouring ingredient
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