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propyl mercaptan

Chemical Structure

General Material Information

Preferred name propyl mercaptan
Trivial Name 1-Propanethiol
Short Description propanethiol
Formula C3 H8 S
CAS Number 107-03-9
FEMA Number 3521
Flavis Number 12.071
ECHA Number 203-455-5
FDA UNII 4AB0N08V2H
Nikkaji Number J4.046K
Beilstein Number 1696860
MDL MFCD00004900
COE Number 11816
NMR Predictor External link
JECFA Food Flavoring 509 propanethiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 107-03-9 ; PROPYL MERCAPTAN
Synonyms
  • mercaptan C3
  • 1-mercaptopropane
  • NPM
  • propane thiol
  • 1-propane thiol
  • propane-1-thiol
  • propanethiol
  • 1-propanethiol
  • N- propanethiol
  • propanethiol natural
  • 1-propyl mercaptan
  • N- propyl mercaptan
  • propyl mercaptan natural
  • propyl thiol
  • propylthiol
  • N- propylthiol
  • N- thiopropyl alcohol
  • 1-Propanethiol
  • n-Propyl mercaptan
  • 1-Propyl mercaptan
  • n-Propanethiol
  • n-Propylthiol
  • 1-Mercaptopropane
  • 1-Propylthiol

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

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Literature & References

propane-1-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:107-03-9
Pubchem (cid):7848
Pubchem (sid):134972244
Publications by PubMed
Solid phase extraction of trace amounts of silver, cadmium, copper, mercury, and lead in various food samples based on ethylene glycol bis-mercaptoacetate modified 3-(trimethoxysilyl)-1-propanethiol coated Fe3O4 nanoparticles.
Magnetic nanoparticles solid phase extraction for determination of ochratoxin A in cereals using high-performance liquid chromatography with fluorescence detection.
Identification of muscadine wine sulfur volatiles: pectinase versus skin-contact maceration.
Novel approach for the determination of volatile compounds in processed onion by headspace gas chromatography-mass spectrometry (HS GC-MS).
Removal of mercaptans from a gas stream using continuous adsorption-regeneration.
Aqueous photoreduction of oxidized mercury species in presence of selected alkanethiols.
Direct electrochemistry of hemoglobin adsorbed on self-assembled monolayers with different head groups or chain length.
Nucleophilic reactivity of thiolate, hydroxide and phenolate ions towards a model O-arylated diazeniumdiolate prodrug in aqueous and cationic surfactant media.
ZnO nanorod array solid phase micro-extraction fiber coating: fabrication and extraction capability.
Density functional characterization of adsorption and decomposition of 1-propanethiol on the Ga-rich GaAs (001) surface.
A molecular dynamics study on heat transfer characteristics at the interfaces of alkanethiolate self-assembled monolayer and organic solvent.
Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiols.
Companion animals as sentinels for community exposure to industrial chemicals: the Fairburn, GA, propyl mercaptan case study.
Chemical analysis of polycyclic aromatic hydrocarbons by surface-enhanced Raman spectroscopy.
Conformationally specific vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of alkanethiols: structure and ionization of conformational isomers of ethanethiol, isopropanethiol, 1-propanethiol, tert-butanethiol, and 1-butanethiol.
Determination of volatile organic sulfur compounds in the air at sewage management areas by thermal desorption and gas chromatography-mass spectrometry.
Disposition and metabolism of dipropyl disulphide in vivo in rat.
[Determination and distribution of sulfur compounds in coked gasoline by gas chromatography-sulfur chemiluminescence detection].
Ruminal fermentation of propylene glycol and glycerol.
Targeting the cerebrovascular large neutral amino acid transporter (LAT1) isoform using a novel disulfide-based brain drug delivery system.
Assembly dynamics and detailed structure of 1-propanethiol monolayers on Au(111) surfaces observed real time by in situ STM.
Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.
A comparative kinetic study of modified Pt(dppf)Cl2 complexes and their interactions with L-cys and L-met.
Determination of organoarsenic warfare agents in sediment samples from Skagerrak by gas chromatography-mass spectrometry.
Surface reactions of 1-propanethiol on GaAs(100).
On-column derivatization-capillary electrochromatography with o-phthalaldehyde/alkylthiol for assay of biogenic amines.
Effects of various thiol molecules added on morphology of dendrimer-gold nanocomposites.
Electroencephalographic changes during intravenous olfactory stimulation in humans.
Molar Refractivity and Connectivity Index Correlations for Henry's Law Virial Coefficients of Odorous Sulfur Compounds on Carbon and for Gas-Chromatographic Retention Indices.
Cloning and characterization of a bifunctional leukotriene A(4) hydrolase from Saccharomyces cerevisiae.
Chemisorption on Thiol-Silicas: Divalent Cations as a Function of pH and Primary Amines on Thiol-Mercury Adsorbed
Investigation of the inhibition of leukotriene A4 hydrolase.
Somatostatin depleting potency of cysteamine-related thiols and amines in the rat: structure-activity relation.
Acute health effects from community exposure to N-propyl mercaptan from an ethoprop (Mocap)-treated potato field in Siskiyou County, California.
Acute health effects from community exposure to N-propyl mercaptan from an ethoprop (Mocap)-treated potato field in Siskiyou County, California.
Spectroscopic detection of iminocyclophosphamide and its possible role in cyclophosphamide metabolism.
Reactions of mercaptans with cytochrome c oxidase and cytochrome c.
Magnetic circular dichroism of ferrous carbonyl adducts of cytochromes P-450 and P-420 and their synthetic models: further evidence for mercaptide as the fifth ligand to iron.
Specific inhibition of sclerotium formation by 2-mercaptoethanol and related sulfhydryl compounds in Sclerotium rolfsii.
Titrimetric determination of mercaptans with chloramine-T.

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
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C08390
HMDB (The Human Metabolome Database):HMDB34238
FooDB:FDB012550
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
FAO:Propanethiol
Formulations/Preparations:
grade: 95%

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 76.161758422852
Specific gravity @ 25 °C
Pounds per Gallon 7.006 to 7.048
Refractive Index 1.436 to 1.439 @ 20 °C
Melting Point -113 to -111°C @ 760 mm Hg
Boiling Point 67 to 68°C @ 760 mm Hg
Vapor Pressure 155.584 mmHg @ 25 °C
Vapor Density 2.54
Flash Point TCC Value -20 °C TCC
logP (o/w) 1.81
Solubility
alcohol Yes
oils Yes
propylene glycol Yes
water, 3780 mg/L @ 25 °C (est) Yes
water, 1900 mg/L @ 25 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Alliaceous
cabbage, gassy, sweet, onion
Odor strength very high , recommend smelling in a 0.01 % solution or less
Substantivity 8 hour(s) at 100.00 %
General comment At 0.10 % in propylene glycol. cabbage natural gas sweet onion
Flavor Type: Alliaceous
alliaceous, fresh, meaty, onion, sulfurous
General comment Alliaceous fresh meaty onion sulfurous

Occurrences

Potential Uses

Applications
Flavoring purposes Cabbage, Onion

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 11 - Highly flammable.
R 22 - Harmful if swallowed.
R 37/38 - Irritating to respiratory system and skin.
R 41 - Risk of serious damage to eyes.
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 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 33 - Take precautionary measures against static discharge.
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 1790 mg/kg
(Fairchild & Stokinger, 1958)

intraperitoneal-rat LD50 515 mg/kg
BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

gavage-rat LD50 134 mg/kg
Referred to as 3-mercapto-1-propanol in reference
(Elf Atochem, 1981b)

oral-rat LD50 1790 mg/kg
BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-rat LC50 7300 ppm/4H
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

inhalation-mouse LC50 4010 ppm/4H
SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Maximised Survey-derived Daily Intakes (MSDI-EU): 2.20 (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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -0.92900
beverages(nonalcoholic): -1.00000
beverages(alcoholic): -1.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: -1.25000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.00000
fruit ices: -1.00000
gelatins / puddings: -1.00000
granulated sugar: --
gravies: -2.20000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -2.20000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -3.00000
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

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
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):107-03-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7848
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2402
WGK Germany:3
propane-1-thiol
Chemidplus:0000107039
EPA/NOAA CAMEO:hazardous materials
RTECS:107-03-9