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    General Material Information
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3-(methyl thio) hexanol

Chemical Structure

General Material Information

Preferred name 3-(methyl thio) hexanol
Trivial Name 3-(Methylthio)-1-hexanol
Short Description 3-(methylthio)-1-hexanol
Formula C7 H16 O S
CAS Number 51755-66-9
FEMA Number 3438
Flavis Number 12.063
ECHA Number 257-380-8
FDA UNII CFU4A74TQT
Nikkaji Number J261.169D
MDL MFCD00010674
COE Number 11548
xLogP3-AA 1.90 (est)
NMR Predictor External link
JECFA Food Flavoring 463 3-(methylthio)-1-hexanol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 51755-66-9 ; 3-(METHYLTHIO)-1-HEXANOL
Synonyms
  • hexan-1-ol, 3-(methylthio)-
  • 1-hexanol, 3-(methylthio)-
  • 3-methyl mercapto-1-hexanol
  • 3-( methyl mercapto)-1-hexanol
  • 3-methyl thio hexanol
  • 3-methyl thio-1-hexanol
  • 3-methyl thio-1-hexanol natural
  • 3-( methyl thio) hexan-1-ol
  • 3-( methyl thio)-1-hexanol
  • 3-methyl thiohexan-1-ol
  • 3-methyl thiohexanol
  • 3-( methylmercapto)-1-hexanol
  • 3-( methylmercapto)hexanol
  • 3-( methylsulfanyl)hexan-1-ol
  • 3-methylsulfanylhexan-1-ol
  • 3 methylthio hexanol
  • 3-methylthio-1-hexanol
  • 3-methylthio-1-hexanol natural
  • 3-methylthio-1-hexanol natural 1% in ethyl alcohol
  • 3-( methylthio) hexanol
  • 3-( methylthio)-1-hexanol
  • 3-( methylthio)-hexan-1-ol
  • 3-( methylthio)hexan-1-ol
  • 3-( methylthio)hexanol
  • 3-methylthiohexanol
  • passiflora hexanol
  • 3-methylsulfanylhexan-1-ol
  • 1-Hexanol, 3-(methylthio)-
  • 3-(Methylthio)-1-hexanol
  • 3-(Methylthio)hexanol

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):HMDB40153
FooDB:FDB019856
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-(Methylthio)-1-hexanol

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 148.26872253418
Specific gravity @ 20 °C
Pounds per Gallon 8.031 to 8.114
Refractive Index 1.474 to 1.489 @ 20 °C
Boiling Point 140 to 145°C @ 760 mm Hg
Boiling Point 61 to 62°C @ 10 mm Hg
Vapor Pressure 0.841 mmHg @ 25 °C
Vapor Density 5.1
Flash Point TCC Value 107.78 °C TCC
logP (o/w) 1.79 est
Solubility
alcohol Yes
water, 2087 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, metallic, green, leafy, vegetable, pungent, spicy, wasabi, earthy
General comment At 0.10 % in propylene glycol. sulfurous metallic green leafy vegetable
Mosciano, Gerard P&F 25, No. 3, 25, (2000) At 1.00 %. Sulfurous, metallic and pungent with a slight spicy, green leafy, wasabi-like and vegetative note with and earthy nuance
Flavor Type: Metallic
metallic, sulfurous, green, vegetable, spicy
Mosciano, Gerard P&F 25, No. 3, 25, (2000) At 0.25 - 10.00 ppm. Metallic, sulfureous, with a green vegetative and slight spicy nuance
Primary use is in fruit flavours, and also finds use in vegetable and condiment flavours. Camps (1985) indicates that this material is closest in odor profile to 2-Methyl-4-propyl-1,3-oxathiane, FEMA# 3578; although perhaps more green), which is considered to be a key organoleptic constituent of yellow passionfruit. Normal use levels in finished consumer product: 0.02-6 ppm. Green fruity

Occurrences

Potential Uses

Applications
Odor purposes Fruit, Passion fruit
Flavoring purposes Apple, Cabbage, Coffee, Fruit tropical fruit, Garlic, Green, Meat, Melon, Onion, Tomato, Vegetable

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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 37/39 - Wear suitable 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:
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
Recommendation for 3-(methyl thio) hexanol usage levels up to:
0.0500 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.20 (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: 8
Click here to view publication 8
average usual ppmaverage maximum ppm
baked goods: -6.00000
beverages(nonalcoholic): -3.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -4.00000
confectionery froastings: -5.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -5.00000
fruit ices: -5.00000
gelatins / puddings: -4.00000
granulated sugar: --
gravies: -4.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -4.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -4.00000
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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :65413
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-methylsulfanylhexan-1-ol
Chemidplus:0051755669