2-mercapto-4-heptanol
(±)-2-mercaptoheptan-4-ol
 
Notes:
None found
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CAS Number: 1006684-20-3Picture of molecule3D/inchi
FDA UNII: ZO97K19VRJ
XlogP3-AA: 1.90 (est)
Molecular Weight: 148.26872000
Formula: C7 H16 O S
NMR Predictor: Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments: Stereoisomeric composition to be specified. CASrn in Register does not specify stereoisomeric composition. Mixture of diastereoisomers: 25 % of each (EFFA, 2012j).
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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DG SANTE Food Flavourings: 12.305  2-mercapto-4-heptanol
FEMA Number: 4733 (±)-2-mercaptoheptan-4-ol
FDA:No longer provide for the use of these seven synthetic flavoring substances
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Physical Properties:
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.88800 to 1.00800 @  25.00 °C.
Pounds per Gallon - (est).: 7.389 to  8.388
Refractive Index: 1.47050 to 1.47450 @  20.00 °C.
Soluble in:
 alcohol
 water, 400.5 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
 
Flavor Type: fruity
 
 fruity  tropical  guava  watercress  vegetable  
Taste Description:
fruity tropical guava watercress vegetal
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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Safety Information:
 
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 2-mercapto-4-heptanol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 56 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
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: 26
Click here to view publication 26
 average usual ppmaverage maximum ppm
baked goods: 0.080000.60000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 0.100001.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: 0.060000.50000
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.060000.50000
hard candy: 0.060000.50000
imitation dairy: --
instant coffee / tea: 0.060000.50000
jams / jellies: 0.050000.50000
meat products: 0.060000.50000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: 0.060000.50000
processed vegetables: 0.060000.50000
reconstituted vegetables: 0.060000.50000
seasonings / flavors: 0.060000.50000
snack foods: 0.060000.50000
soft candy: --
soups: 0.060000.50000
sugar substitutes: --
sweet sauces: 0.050000.50000
 
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): --
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.060000.50000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 0.230002.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.230002.00000
Confectionery (05.0): 0.060000.55000
Chewing gum (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.140001.10000
Meat and meat products, including poultry and game (08.0): 0.060000.50000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.230002.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.060000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100001.00000
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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):
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 : 122423543
National Institute of Allergy and Infectious Diseases: Data
 2-sulfanylheptan-4-ol
Chemidplus: 1006684203
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References:
 2-sulfanylheptan-4-ol
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 122423543
Pubchem (cas): 1006684-20-3
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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
HMDB (The Human Metabolome Database): Search
VCF-Online: VCF Volatile Compounds in Food
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Potential Blenders and core components note
 
For Odor
acidic
acidic
2-ethyl butyric acidFL/FR
balsamic
 linalyl cinnamateFL/FR
isopropyl cinnamateFL/FR
fatty
5-methyl-5-hexen-2-oneFL/FR
floral
black currant bud concreteFL/FR
 gelsone (IFF)FL/FR
 geranyl acetoneFL/FR
 geranyl propionateFL/FR
 jasmin absolute egypt (from concrete)FL/FR
 lilac pentanolFL/FR
cis-muguet shiseolFL/FR
 rhodinyl isobutyrateFL/FR
 styralyl propionateFL/FR
fruity
 apple ketalFL/FR
 benzyl butyrateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 heliotropyl isobutyrateFL/FR
 methyl (Z)-5-octenoateFL/FR
 strawberry furanone butyrateFL/FR
 tropical thiazoleFL/FR
green
 green note propionateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
 marigold pot absoluteFL/FR
 methyl (E)-3-hexenoateFL/FR
 methyl octine carbonateFL/FR
 terpinyl propionateFL/FR
herbal
2-pentyl acetateFL/FR
oily
 petal pyranoneFL/FR
soapy
 benzyl laurateFL/FR
spicy
 myrceneFR
sulfurous
 lychee mercaptan acetateFL/FR
4-methoxy-2-methyl butane thiolFL/FR
 passiflora acetateFL/FR
tropical
cis-galbanum oxathianeFL/FR
 hexyl 2-methyl-3-pentenoateFL/FR
 passiflora edulis fruit extractFL/FR
 psidium guajava fruit extractFL/FR
waxy
 ethyl nonanoateFL/FR
 heptyl octanoateFL/FR
woody
 sabineneFL/FR
 
For Flavor
 
acidic
2-ethyl butyric acidFL/FR
alliaceous
 tropical thiazoleFL/FR
balsamic
isopropyl cinnamateFL/FR
berry
 berry colada flavorFL
 berry flavorFL
wild blackberry flavorFL
wild blueberry flavorFL
 blueberry flavorFL
bubble gum
 bubble gum flavorFL
citrus
 styralyl propionateFL/FR
dairy
 methyl (Z)-5-octenoateFL/FR
2-pentyl acetateFL/FR
ethereal
 benzyl laurateFL/FR
4-hexen-3-oneFL
5-methyl-5-hexen-2-oneFL/FR
floral
 geranyl acetoneFL/FR
 jasmin absolute egypt (from concrete)FL/FR
 jasmin flavorFL
cis-muguet shiseolFL/FR
 rhodinyl isobutyrateFL/FR
fruity
bitter almond flavorFL
 apple ketalFL/FR
 apple pear flavorFL
 apricot banana flavorFL
 apricot berry flavorFL
 apricot papaya flavorFL
 banana concentrateFL
 banana distillatesFL
 benzyl butyrateFL/FR
wild cherry flavorFL
 cherry pineapple flavorFL
black currant bud concreteFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 fruit flavorFL
tropical fruit flavorFL
 heliotropyl isobutyrateFL/FR
2,4-hexadien-1-olFL
 hexyl 2-methyl-3-pentenoateFL/FR
 kiwi flavorFL
 lilac pentanolFL/FR
 linalyl cinnamateFL/FR
 lychee flavorFL
3-mercaptohexyl hexanoateFL
 papaya guava flavorFL
 passion fruit distillatesFL
 strawberry furanone butyrateFL/FR
 tropicolada flavorFL
green
cis-galbanum oxathianeFL/FR
 gelsone (IFF)FL/FR
 green note propionateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
 marigold pot absoluteFL/FR
 methyl (E)-3-hexenoateFL/FR
 methyl octine carbonateFL/FR
 terpinyl propionateFL/FR
juicy
 lychee mercaptan acetateFL/FR
oily
 petal pyranoneFL/FR
sulfurous
4-methoxy-2-methyl butane thiolFL/FR
tart
 yumberry flavorFL
tropical
3-mercaptohexyl butyrateFL
 passiflora acetateFL/FR
 passiflora edulis fruit extractFL/FR
 psidium guajava fruitFL
 psidium guajava fruit extractFL/FR
waxy
 ethyl nonanoateFL/FR
 geranyl propionateFL/FR
 heptyl octanoateFL/FR
 sabineneFL/FR
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 found in nature
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Synonyms:
(±)-2-mercaptoheptan-4-ol
4-heptanol, 2-mercapto-
2-sulfanyl-4-heptanol
2-sulfanylheptan-4-ol
2-thioheptan-4-ol
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