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isobutyl mercaptan

Chemical Structure

General Material Information

Preferred name isobutyl mercaptan
Trivial Name 2-Methyl-1-propanethiol
Short Description 2-methyl-1-propanethiol
Formula C4 H10 S
CAS Number 513-44-0
FEMA Number 3874
Flavis Number 12.173
ECHA Number 208-162-6
FDA UNII 9H070UFP2X
Nikkaji Number J6.281B
Beilstein Number 1730890
MDL MFCD00004882
COE Number 11536
xLogP3-AA 1.80 (est)
NMR Predictor External link
JECFA Food Flavoring 512 2-methyl-1-propanethiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 513-44-0 ; 2-METHYL-1-PROPANETHIOL
Synonyms
  • iso butane thiol
  • 1-iso butanethiol
  • iso butanethiol
  • iso butyl thiol
  • iso butylmercaptan
  • 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-
  • 1-Propanethiol, 2-methyl-
  • 2-Methyl-1-propanethiol
  • 1-Isobutanethiol
  • Isobutyl thiol
  • NSC 203271
  • 2-Methylpropyl mercaptan

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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):HMDB31245
FooDB:FDB003273
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:2-Methyl-1-propanethiol

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 90.188697814941
Specific gravity @ 25 °C
Pounds per Gallon 6.898 to 6.956
Refractive Index 1.438 to 1.441 @ 20 °C
Vapor Pressure 74.122002 mmHg @ 25 °C
Vapor Density 3.1
Flash Point TCC Value -9.44 °C TCC
logP (o/w) 2.305 est
Solubility
alcohol Yes
oils Yes
water, 1723 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Sulfurous
cooked, vegetable, mustard
General comment At 0.10 % in propylene glycol. cooked vegetable mustard

Occurrences

Safety Information

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
Click here to view publication 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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
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