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methyl propyl sulfide

Chemical Structure

General Material Information

Preferred name methyl propyl sulfide
Trivial Name Methyl propyl sulfide
Short Description 2-thiapentane
Formula C4 H10 S
CAS Number 3877-15-4
FEMA Number 4889
Flavis Number 12.166
ECHA Number 223-403-5
FDA UNII NXA8RQ27B3
Nikkaji Number J44.106F
MDL MFCD00015219
COE Number 11541
xLogP3-AA 1.80 (est)
NMR Predictor External link
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
Synonyms
  • 1-methylsulfanylpropane
  • 1-(methyl thio) propane
  • 1-(methylsulfanyl)propane
  • 1-(methylthio)propane
  • 2-thiapentane
  • methyl N-propyl sulfide
  • methyl N-propyl sulphide
  • methyl propyl sulphide
  • N- propylmethylsulfide
  • propane, 1-(methylthio)-
  • sulfide, methyl propyl
  • Propyl methyl sulfide
  • 1-Methylsulfanylpropane

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

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Literature & References

1-methylsulfanylpropane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):19754
Pubchem (sid):134984282
Publications by PubMed
Product ion distributions for the reactions of NO(+) with some physiologically significant volatile organosulfur and organoselenium compounds obtained using a selective reagent ionization time-of-flight mass spectrometer.
In vitro screening of pentamidine analogs against bacterial and fungal strains.
Blood and breath profiles of volatile organic compounds in patients with end-stage renal disease.
A Dynamic Electrode for the Estimation of Praseodymium(III) using 1,5-Bis-(o-aminophenol)-3-thiapentane as an Ionophore.
Synthesis and oxidation of some azole-containing thioethers.
Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. IV. Pairs of different hydrophobic side chains.
Ruminal fermentation of propylene glycol and glycerol.
Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 3. Calculation and parameterization of the potentials of mean force of pairs of identical hydrophobic side chains.
Relative stability of mixed [3 + 1] Tc and Re complexes: a computational and conceptual DFT study.
Pentamethylcyclopentadienyl ruthenium(III) vs hexamethylbenzene ruthenium(II) in sulfur-centered reactivity of their thioether-thiolate and allied complexes.
Synthesis and investigation of antimicrobial activity of some bisbenzimidazole-derived chelating agents.
Assessment of the in vitro and in vivo properties of a (99m)Tc-labeled inhibitor of the multidrug resistant gene product P-glycoprotein.
Plant-natural enemy association in tritrophic system,Cotesia rubecula-Pieris rapae-brassicaceae (Cruciferae). III: Collection and identification of plant and frass volatiles.
Models for enzyme-copper-nucleic acid interaction. 1H NMR line broadening study of the interaction of some copper complexes with cytidine.
Some volatile constituents of female dog urine.

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
HMDB (The Human Metabolome Database):Search
FooDB:FDB020354
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 90.188697814941
Specific gravity @ 25 °C
Pounds per Gallon 6.94 to 6.99
Refractive Index 1.438 to 1.444 @ 20 °C
Vapor Pressure 54.729 mmHg @ 25 °C
Flash Point TCC Value 34.44 °C TCC
logP (o/w) 1.996 est
Solubility
alcohol Yes
water, 2957 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Alliaceous
alliaceous, creamy, green, leek
General comment At 0.10 % in propylene glycol. alliaceous creamy green leek

Occurrences

Potential Uses

Applications
Flavoring purposes Fruit tropical fruit, Garlic, Onion

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - 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 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 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 methyl propyl sulfide usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0024 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 78 (μg/person/day)
Threshold of Concern:1800 (μg/person/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: 29
Click here to view publication 29
average usual ppmaverage maximum ppm
baked goods: 0.100001.00000
beverages(nonalcoholic): 0.002000.10000
beverages(alcoholic): 0.006000.30000
breakfast cereal: 0.010001.00000
cheese: 0.010002.00000
chewing gum: --
condiments / relishes: 0.010002.00000
confectionery froastings: --
egg products: 0.010001.00000
fats / oils: 0.010000.10000
fish products: 0.010002.00000
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: 0.010000.10000
jams / jellies: --
meat products: 0.010002.00000
milk products: 0.010000.50000
nut products: 0.010002.00000
other grains: 0.010000.20000
poultry: 0.010002.00000
processed fruits: --
processed vegetables: 0.010000.50000
reconstituted vegetables: 0.010000.50000
seasonings / flavors: 0.001002.00000
snack foods: 0.200002.00000
soft candy: --
soups: 0.020002.00000
sugar substitutes: --
sweet sauces: --
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): 0.200001.00000
Processed fruit (04.1): 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.200001.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100000.50000
Bakery wares (07.0): 0.200001.00000
Meat and meat products, including poultry and game (08.0): 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.100000.30000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000

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 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
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

Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): 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 Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): 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 :19754
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
1-methylsulfanylpropane
Chemidplus:0003877154