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isoamyl mercaptan

Chemical Structure

General Material Information

Preferred name isoamyl mercaptan
Trivial Name 3-Methyl-1-butanethiol
Short Description 3-methylbutanethiol
Formula C5 H12 S
CAS Number 541-31-1
FEMA Number 3858
Flavis Number 12.171
ECHA Number 208-774-3
FDA UNII MMK4SUN45E
Nikkaji Number J8.667C
Beilstein Number 1731178
MDL MFCD00004899
xLogP3-AA 2.20 (est)
NMR Predictor External link
JECFA Food Flavoring 513 3-methylbutanethiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 541-31-1 ; 3-METHYLBUTANETHIOL
Synonyms
  • iso amylthiol
  • butane-1-thiol, 3-methyl-
  • 1-butanethiol, 3-methyl-
  • 3-methyl butane thiol
  • 3-methyl butane-1-thiol
  • 3-methyl butanethiol
  • 3-methyl butyl mercaptan
  • 3-methyl-1-butane thiol
  • 3-methyl-1-butanethiol
  • 3-methyl-butane-1-thiol
  • 3-methylbutane-1-thiol
  • 3-methylbutanethiol
  • 3-methylbutyl mercaptan
  • 1-Butanethiol, 3-methyl-
  • 3-Methyl-1-butanethiol
  • iso-Amyl mercaptan
  • Isoamyl sulfhydrate
  • 2-Methyl-4-butanethiol
  • Isopentyl mercaptan
  • 3-Methylbutanethiol
  • 3-Methylbutyl mercaptan
  • Isopentylthiol
  • Isopentanethiol
  • 3-Methylbutan-1-thiol

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):HMDB33902
FooDB:FDB012097
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
FAO:3-Methylbutanethiol

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 104.21563720703
Specific gravity @ 25 °C
Pounds per Gallon 6.915 to 6.973
Refractive Index 1.443 to 1.446 @ 20 °C
Boiling Point 119 to 120°C @ 760 mm Hg
Vapor Pressure 23.2 mmHg @ 25 °C
Flash Point TCC Value 18.33 °C TCC
logP (o/w) 2.67
Solubility
alcohol Yes
oils Yes
water, 599.2 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, onion, onion green onion, garlic
General comment At 0.10 % in propylene glycol. sulfurous onion green onion garlic

Occurrences

Potential Uses

Applications
Flavoring purposes Onion

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly 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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for isoamyl 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: 0.200002.00000
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

Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
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 Substance Registry Services (TSCA):541-31-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10925
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1228
WGK Germany:3
3-methylbutane-1-thiol
Chemidplus:0000541311