EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

4-mercapto-4-methyl-2-pentanol
(+/-)-4-mercapto-4-methyl-2-pentanol

Supplier Sponsors

Name:4-methyl-4-sulfanylpentan-2-ol
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 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
JECFA Food Flavoring:1669 (+/-)-4-mercapto-4-methyl-2-pentanol
FLAVIS Number:12.252 (Old)
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: (+/-)-4-MERCAPTO-4-METHYL-2-PENTANOL
 
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 mm/Hg @ 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)
 
Organoleptic Properties:
Odor Type: floral
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
floral lemon grapefruit
Odor Description:at 0.10 % in propylene glycol. floral lemon grapefruit
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
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 98% F&F
Speciality Chemical Product Groups
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 F&F
https://www.robinsonbrothers.uk/chemistry-competences
Sigma-Aldrich: Aldrich
For experimental / research use only.
4-Mercapto-4-methylpentan-2-ol
 
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
 
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): 78 (μg/person/day)
NOEL (No Observed Effect Level): 0.7 (mg/kg bw per 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: 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): 0.200001.00000
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
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): 0.100000.50000
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 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

EPI System: View
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
 
References:
 4-methyl-4-sulfanylpentan-2-ol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6429308
Pubchem (sid):135292582
Flavornet:31539-84-1
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (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
 
Potential Blenders and core components note
For Odor
aldehydic
exo-iso
citral
FL/FR
balsamic
cinnamyl butyrate
FL/FR
opoponax oil (balsamodendron kafal)
FL/FR
terpinyl cinnamate
FL/FR
caramellic
diethyl malate
FL/FR
chemical
propyl propionate
FL/FR
earthy
amyl octanoate
FL/FR
ethereal
iso
amyl acetoacetate
FL/FR
iso
butyl alcohol
FL/FR
ethyl formate
FL/FR
methyl acetate
FL/FR
fatty
butyl undecylenate
FL/FR
fermented
amyl alcohol
FL/FR
methyl decanoate
FL/FR
3-
methyl-1-pentanol
FL/FR
2-
pentanol
FL/FR
floral
benzyl nonanoate
FL/FR
ethyl hydrocinnamate
FL/FR
gelsone (IFF)
FL/FR
geranyl acetate
FL/FR
geranyl heptanoate
FL/FR
heptyl nonanoate
FL/FR
methyl citronellate
FL/FR
beta-
naphthyl anthranilate
FL/FR
neroli extract
FL/FR
phenethyl butyrate
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
fruity
acetaldehyde diisoamyl acetal
FL/FR
iso
amyl 2-methyl butyrate
FL/FR
amyl decanoate
FL/FR
brandy extract
FL/FR
iso
butyl acetoacetate
FL/FR
butyl anthranilate
FL/FR
iso
butyl furyl propionate
FL/FR
butyl hexanoate
FL/FR
iso
butyl isovalerate
FL/FR
diethyl laevo-tartrate
FL/FR
diethyl sebacate
FL/FR
dodecyl propionate
FL/FR
ethyl 2-ethyl acetoacetate
FL/FR
ethyl heptanoate
FL/FR
ethyl isovalerate
FL/FR
farnesyl acetone
FL/FR
geranyl acetoacetate
FL/FR
grape butyrate
FL/FR
2-
methyl butyl isovalerate
FL/FR
methyl nonanoate
FL/FR
2-
pentanone
FL/FR
propyl 2-methyl butyrate
FL/FR
iso
propyl isovalerate
FL/FR
sorbyl butyrate
FL/FR
(E,E)-
sorbyl butyrate
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
butyl heptanoate
FL/FR
green
cognac oil
FL/FR
heptyl acetate
FL/FR
(Z)-3-
hexen-1-yl butyrate
FL/FR
(Z)-3-
hexen-1-yl hexanoate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
hexyl isobutyrate
FL/FR
hexyl phenyl acetate
FL/FR
herbal
acetyl tributyl citrate
FL/FR
iso
amyl tiglate
FL/FR
clary sage concrete
FL/FR
white
cognac oil
FL/FR
honey
methyl hydrocinnamate
FL/FR
roasted
2-
methyl-1-butanol
FL/FR
spicy
cinnamyl isovalerate
FL/FR
waxy
allyl nonanoate
FL/FR
iso
amyl laurate
FL/FR
ethyl nonanoate
FL/FR
phenethyl octanoate
FL/FR
winey
butyl angelate
FL/FR
heptyl decanoate
FL/FR
2-
hexanol
FL/FR
methyl 3-acetoxyoctanoate
FL/FR
woody
kaempferia galanga rhizome oil
FL/FR
2-
methoxy-4-vinyl phenol
FL/FR
For Flavor
No flavor group found for these
acetaldehyde butyl ethyl acetal
FL
acetaldehyde diisoamyl acetal
FL/FR
acetyl tributyl citrate
FL/FR
amyl decanoate
FL/FR
amyl octanoate
FL/FR
iso
amyl tiglate
FL/FR
benzyl nonanoate
FL/FR
butyl angelate
FL/FR
2-
butyl furan
FL
exo-iso
citral
FL/FR
diethyl laevo-tartrate
FL/FR
diethyl malate
FL/FR
dodecyl propionate
FL/FR
ethyl (E)-3-octenoate
FL
ethyl 3-hydroxyoctanoate
FL
ethyl 3-octenoate
FL
ethyl hydrocinnamate
FL/FR
farnesyl acetone
FL/FR
fleabane oil (erigeron canadensis)
FL
geranyl acetoacetate
FL/FR
geranyl heptanoate
FL/FR
heptyl decanoate
FL/FR
heptyl nonanoate
FL/FR
2-
hexanol
FL/FR
krameria triandra root oil CO2 extract
FL
methyl 3-acetoxyoctanoate
FL/FR
methyl 3-hydroxybutyrate
FL
methyl hydrocinnamate
FL/FR
2-
methyl-1-butanol
FL/FR
oenanthic ether
FL
propyl 2-methyl butyrate
FL/FR
iso
propyl isovalerate
FL/FR
propyl lactate
FL
(E,E)-
sorbyl butyrate
FL/FR
sorbyl propionate
FL
iso
butyl furyl propionate
FL/FR
anise
anise
amyl 2-furoate
FL
balsamic
opoponax oil (balsamodendron kafal)
FL/FR
camphoreous
kaempferia galanga rhizome oil
FL/FR
ethereal
iso
butyl alcohol
FL/FR
ethyl formate
FL/FR
methyl acetate
FL/FR
fatty
iso
amyl laurate
FL/FR
methyl decanoate
FL/FR
floral
methyl citronellate
FL/FR
neroli extract
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
fruity
iso
amyl 2-methyl butyrate
FL/FR
iso
amyl acetoacetate
FL/FR
brandy extract
FL/FR
iso
butyl acetoacetate
FL/FR
butyl anthranilate
FL/FR
butyl heptanoate
FL/FR
butyl hexanoate
FL/FR
cinnamyl isovalerate
FL/FR
diethyl sebacate
FL/FR
ethyl 2-ethyl acetoacetate
FL/FR
ethyl heptanoate
FL/FR
ethyl isovalerate
FL/FR
hexyl phenyl acetate
FL/FR
2-
methyl butyl isovalerate
FL/FR
beta-
naphthyl anthranilate
FL/FR
2-
pentanone
FL/FR
phenethyl butyrate
FL/FR
phenethyl octanoate
FL/FR
sorbyl butyrate
FL/FR
terpinyl cinnamate
FL/FR
fusel
amyl alcohol
FL/FR
green
cognac oil
FL/FR
white
cognac oil
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
iso
butyl isovalerate
FL/FR
gelsone (IFF)
FL/FR
geranyl acetate
FL/FR
grape butyrate
FL/FR
heptyl acetate
FL/FR
(Z)-3-
hexen-1-yl butyrate
FL/FR
(Z)-3-
hexen-1-yl hexanoate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
hexyl isobutyrate
FL/FR
herbal
clary sage concrete
FL/FR
musty
2-
pentanol
FL/FR
smoky
2-
methoxy-4-vinyl phenol
FL/FR
tropical
propyl propionate
FL/FR
waxy
allyl nonanoate
FL/FR
butyl undecylenate
FL/FR
ethyl nonanoate
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
winey
cinnamyl butyrate
FL/FR
methyl nonanoate
FL/FR
 
Potential Uses:
FLcitrus
FRfloral
 
Occurrence (nature, food, other):note
 wine
Search Picture
 
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-
 
 
Notes:
Used as a food additive [EAFUS]
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