4-mercapto-4-methyl-2-pentanol
(+/-)-4-mercapto-4-methyl-2-pentanol
 
Notes:
Used as a food additive [EAFUS]
  • Axxence Aromatic
  • BOC Sciences
    • BOC Sciences
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      Product(s):
      31539-84-1 4-Mercapto-4-methyl-2-pentanol
       
  • Endeavour Specialty Chemicals
  • Excellentia International
    • Excellentia International
      Ingredients by Nature
      Exceptional quality and excellence in meeting our customers requirements.
      Excellentia International was founded in 2010 through the merger of Excellentia Flavors LLC and Polarome International. Collectively, these companies account for more than one hundred years of industry experience, and are recognized for exceptional quality and excellence in meeting our customers’ requirements.
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      Product(s):
      4-Mercapto-4-Methyl-2-Pentanol Natural
       
  • Lluch Essence
    • Lluch Essence S.L.
      A family company dedicated to sales and distribution
      Flexibility, availability, price and quality.
      Flexibility, availability, price and quality make LLUCH ESSENCE S.L. one of Europe’s references when it comes to essential oils and aroma chemicals, and it is now well known all around the world.
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      Product(s):
      4-MERCAPTO-4-METHYL-2-PENTANOL 1% ET NAT.
       
Synonyms   Articles   Notes   Search
CAS Number: 31539-84-1Picture of molecule3D/inchi
FDA UNII: TG884YY7A6
Nikkaji Web: J935.739D
MDL: MFCD10688294
XlogP3-AA: 1.20 (est)
Molecular Weight: 134.24178000
Formula: C6 H14 O S
NMR Predictor: Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments: (EFFA, 2006). Racemate (59-60 % trans and 29-30 % cis) (EFFA,2013).
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 1669  (+/-)-4-mercapto-4-methyl-2-pentanol
DG SANTE Food Flavourings: 12.252  4-mercapto-4-methyl-2-pentanol
FEMA Number: 4158 (+/-)-4-mercapto-4-methyl-2-pentanol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):31539-84-1 ; (+/-)-4-MERCAPTO-4-METHYL-2-PENTANOL
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 1.15400 to 1.15800 @  25.00 °C.
Pounds per Gallon - (est).: 9.602 to  9.636
Refractive Index: 1.46300 to 1.46800 @  20.00 °C.
Boiling Point: 50.00 to  51.00 °C. @ 1.00 mm Hg
Vapor Pressure: 0.095000 mmHg @ 25.00 °C. (est)
Flash Point: 163.00 °F. TCC ( 72.78 °C. )
logP (o/w): 1.278 (est)
Soluble in:
 alcohol
 water
 water, 3939 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor Type: floral
 
 floral  lemon  grapefruit  
Odor Description:
at 0.10 % in propylene glycol. 
floral lemon grapefruit
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Axxence Aromatic
4-MERCAPTO-4-METHYL-2-PENTANOL 1% IN ET Natural, Kosher
Sustainability
BOC Sciences
For experimental / research use only.
4-Mercapto-4-methyl-2-pentanol
Endeavour Specialty Chemicals
4-Mercapto-4-methylpentan-2-ol (1% in TEC)
Speciality Chemical Product Groups
Endeavour Specialty Chemicals
4-Mercapto-4-methylpentan-2-ol 98% F&F
Excellentia International
4-Mercapto-4-Methyl-2-Pentanol Natural
Lluch Essence
4-MERCAPTO-4-METHYL-2-PENTANOL 1% ET NAT.
Parchem
4-mercapto-4-methyl-2-pentanol
R C Treatt & Co Ltd
4-Mercapto-4-methylpentan-2-ol
Kosher
Robinson Brothers
4-Mercapto-4-methylpentan-2-ol (1% in TEC)
https://www.robinsonbrothers.uk/chemistry-competences
Robinson Brothers
4-Mercapto-4-methylpentan-2-ol F&F
Sigma-Aldrich: Aldrich
For experimental / research use only.
4-Mercapto-4-methylpentan-2-ol
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Safety Information:
Preferred SDS: View
 
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
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Safety in Use Information:
Category: flavoring agents
Recommendation for 4-mercapto-4-methyl-2-pentanol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 210 (μg/person/day)
NOEL (No Observed Effect Level): 0.7 (mg/kg bw per day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
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: 22
Click here to view publication 22
 average usual ppmaverage maximum ppm
baked goods: 0.020000.10000
beverages(nonalcoholic): 0.010000.05000
beverages(alcoholic): 0.020000.10000
breakfast cereal: 0.020000.10000
cheese: --
chewing gum: 0.020000.10000
condiments / relishes: --
confectionery froastings: 0.010000.05000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.010000.05000
fruit ices: 0.010000.05000
gelatins / puddings: 0.010000.05000
granulated sugar: 0.020000.10000
gravies: --
hard candy: 0.010000.10000
imitation dairy: --
instant coffee / tea: 0.010000.05000
jams / jellies: 0.010000.05000
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: 0.010000.05000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 10.00000100.00000
snack foods: 0.020000.10000
soft candy: 0.020000.10000
soups: --
sugar substitutes: 0.100000.50000
sweet sauces: 0.010000.05000
 
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): 0.010000.05000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): 0.010000.05000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.010000.05000
Confectionery (05.0): 0.020000.10000
Chewing gum (05.0): 0.020000.10000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.020000.10000
Bakery wares (07.0): 0.020000.10000
Meat and meat products, including poultry and game (08.0): 0.010000.05000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): 0.100000.50000
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 10.00000100.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.010000.05000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.020000.10000
Ready-to-eat savouries (15.0): 0.020000.10000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
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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 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 91, Revision 1 (FGE.91Rev1): 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.08Rev3 (2011)
View page or View pdf
Statement on List of Representative Substances for Testing. The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000).
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the 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.08Rev5 (2012)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
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 : 6429308
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 4-methyl-4-sulfanylpentan-2-ol
Chemidplus: 0031539841
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References:
 4-methyl-4-sulfanylpentan-2-ol
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 6429308
Pubchem (sid): 135292582
Flavornet: 31539-84-1
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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): HMDB32375
FooDB: FDB009792
Export Tariff Code: 2930.90.9999
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
aldehydic
exo-isocitralFL/FR
balsamic
 cinnamyl butyrateFL/FR
 opoponax oil (balsamodendron kafal)FL/FR
 terpinyl cinnamateFL/FR
 diethyl malateFL/FR
chemical
 propyl propionateFL/FR
earthy
 amyl octanoateFL/FR
ethereal
isoamyl acetoacetateFL/FR
isobutyl alcoholFL/FR
 ethyl formateFL/FR
 methyl acetateFL/FR
2-methyl-1-butanolFL/FR
fatty
 butyl undecylenateFL/FR
fermented
 amyl alcoholFL/FR
 methyl decanoateFL/FR
3-methyl-1-pentanolFL/FR
2-pentanolFL/FR
floral
 benzyl nonanoateFL/FR
 ethyl hydrocinnamateFL/FR
 gelsone (IFF)FL/FR
 geranyl acetateFL/FR
 geranyl heptanoateFL/FR
 heptyl nonanoateFL/FR
 methyl citronellateFL/FR
beta-naphthyl anthranilateFL/FR
 neroli extractFL/FR
 phenethyl butyrateFL/FR
 rose oil (rosa damascena) bulgariaFL/FR
fruity
 acetaldehyde diisoamyl acetalFL/FR
isoamyl 2-methyl butyrateFL/FR
 amyl decanoateFL/FR
 brandy extractFL/FR
isobutyl acetoacetateFL/FR
 butyl anthranilateFL/FR
isobutyl furyl propionateFL/FR
 butyl hexanoateFL/FR
isobutyl isovalerateFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl sebacateFL/FR
 dodecyl propionateFL/FR
 ethyl 2-ethyl acetoacetateFL/FR
 ethyl heptanoateFL/FR
 ethyl isovalerateFL/FR
 farnesyl acetoneFL/FR
 geranyl acetoacetateFL/FR
 grape butyrateFL/FR
2-methyl butyl isovalerateFL/FR
 methyl nonanoateFL/FR
2-pentanoneFL/FR
 propyl 2-methyl butyrateFL/FR
isopropyl isovalerateFL/FR
 sorbyl butyrateFL/FR
(E,E)-sorbyl butyrateFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
 butyl heptanoateFL/FR
green cognac oilFL/FR
 heptyl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
herbal
 acetyl tributyl citrateFL/FR
isoamyl tiglateFL/FR
 clary sage concreteFL/FR
white cognac oilFL/FR
honey
 methyl hydrocinnamateFL/FR
 cinnamyl isovalerateFL/FR
waxy
 allyl nonanoateFL/FR
isoamyl laurateFL/FR
 ethyl nonanoateFL/FR
 phenethyl octanoateFL/FR
 butyl angelateFL/FR
 heptyl decanoateFL/FR
2-hexanolFL/FR
 methyl 3-acetoxyoctanoateFL/FR
woody
 kaempferia galanga rhizome oilFL/FR
2-methoxy-4-vinyl phenolFL/FR
 
For Flavor
 
No flavor group found for these
 acetaldehyde butyl ethyl acetalFL
 acetaldehyde diisoamyl acetalFL/FR
 acetyl tributyl citrateFL/FR
 amyl decanoateFL/FR
 amyl octanoateFL/FR
isoamyl tiglateFL/FR
 benzyl nonanoateFL/FR
 butyl angelateFL/FR
2-butyl furanFL
exo-isocitralFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl malateFL/FR
 dodecyl propionateFL/FR
 ethyl (E)-3-octenoateFL
 ethyl 3-hydroxyoctanoateFL
 ethyl 3-octenoateFL
 ethyl hydrocinnamateFL/FR
 farnesyl acetoneFL/FR
 fleabane oil (erigeron canadensis)FL
 geranyl acetoacetateFL/FR
 geranyl heptanoateFL/FR
 heptyl decanoateFL/FR
 heptyl nonanoateFL/FR
2-hexanolFL/FR
 krameria triandra root oil CO2 extractFL
 methyl 3-acetoxyoctanoateFL/FR
 methyl 3-hydroxybutyrateFL
 methyl hydrocinnamateFL/FR
 oenanthic etherFL
 propyl 2-methyl butyrateFL/FR
isopropyl isovalerateFL/FR
 propyl lactateFL
(E,E)-sorbyl butyrateFL/FR
 sorbyl propionateFL
isobutyl furyl propionateFL/FR
anise
 amyl 2-furoateFL
balsamic
 opoponax oil (balsamodendron kafal)FL/FR
camphoreous
 kaempferia galanga rhizome oilFL/FR
ethereal
isobutyl alcoholFL/FR
 ethyl formateFL/FR
 methyl acetateFL/FR
2-methyl-1-butanolFL/FR
fatty
isoamyl laurateFL/FR
 methyl decanoateFL/FR
floral
 methyl citronellateFL/FR
 neroli extractFL/FR
 rose oil (rosa damascena) bulgariaFL/FR
fruity
isoamyl 2-methyl butyrateFL/FR
isoamyl acetoacetateFL/FR
 brandy extractFL/FR
isobutyl acetoacetateFL/FR
 butyl anthranilateFL/FR
 butyl heptanoateFL/FR
 butyl hexanoateFL/FR
 cinnamyl isovalerateFL/FR
 diethyl sebacateFL/FR
 ethyl 2-ethyl acetoacetateFL/FR
 ethyl heptanoateFL/FR
 ethyl isovalerateFL/FR
 hexyl phenyl acetateFL/FR
2-methyl butyl isovalerateFL/FR
beta-naphthyl anthranilateFL/FR
2-pentanoneFL/FR
 phenethyl butyrateFL/FR
 phenethyl octanoateFL/FR
 sorbyl butyrateFL/FR
 terpinyl cinnamateFL/FR
fusel
 amyl alcoholFL/FR
green cognac oilFL/FR
white cognac oilFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
isobutyl isovalerateFL/FR
 gelsone (IFF)FL/FR
 geranyl acetateFL/FR
 grape butyrateFL/FR
 heptyl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
 hexyl isobutyrateFL/FR
herbal
 clary sage concreteFL/FR
musty
2-pentanolFL/FR
smoky
2-methoxy-4-vinyl phenolFL/FR
tropical
 propyl propionateFL/FR
waxy
 allyl nonanoateFL/FR
 butyl undecylenateFL/FR
 ethyl nonanoateFL/FR
whiskey
3-methyl-1-pentanolFL/FR
winey
 cinnamyl butyrateFL/FR
 methyl nonanoateFL/FR
 
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Potential Uses:
 citrusFL
 floralFR
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Occurrence (nature, food, other): note
 wine
Search  Picture
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Synonyms:
 mercapto-4-methyl-2-pentanol
(+/-)-4-mercapto-4-methyl-2-pentanol
(±)-4-mercapto-4-methyl-2-pentanol
4-mercapto-4-methyl-2-pentanol natural
4-mercapto-4-methylpentan-2-ol
4-methyl-4-sulfanylpentan-2-ol
 pentan-2-ol, 4-mercapto-4-methyl-
2-pentanol, 4-mercapto-4-methyl-
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