3-mercaptooctanal
octanal, 3-mercapto-
 
Notes:
None found
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CAS Number: 473438-39-0Picture of molecule3D/inchi
FDA UNII: 4PRF1QK2S4
Nikkaji Web: J1.843.512H
XlogP3-AA: 2.30 (est)
Molecular Weight: 160.27972000
Formula: C8 H16 O S
NMR Predictor: Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments: Stereoisomeric composition to be specified. CASrn in Register refers to the racemate. Substance no longer supported by Industry (EFSA, 2011ai).
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 93.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.93000 @  25.00 °C.
Refractive Index: 1.45900 @  20.00 °C.
Boiling Point: 220.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.099000 mmHg @ 25.00 °C. (est)
Flash Point: 191.00 °F. TCC ( 88.33 °C. )
logP (o/w): 2.848 (est)
Soluble in:
 alcohol
 water, slightly
 water, 371.7 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: citrus
 
 citrus  fruity  peely  grapefruit  green  
Odor Description:
at 0.10 % in propylene glycol. 
citrus fruity peely grapefruit green
 
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 3-mercaptooctanal usage levels up to:
 not for fragrance use.
 
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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Safety References:
European Food Safety Authority (EFSA) reference(s):
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 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 : 527442
National Institute of Allergy and Infectious Diseases: Data
 3-sulfanyloctanal
Chemidplus: 0473438390
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References:
 3-sulfanyloctanal
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 527442
Pubchem (sid): 10544252
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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
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
aldehydic
(Z)-4-dodecenalFL/FR
2-dodecanoneFL/FR
(Z+E)-2-methyl-2-(4-methyl-3-pentenyl) cyclopropane carbaldehydeFL/FR
1-methyl-4-methyl ethenyl cyclohexene sulfurizedFL/FR
creamy
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
ethereal
 ethyl acetateFL/FR
floral
 bursera graveolens wood oilFL/FR
 citronellyl acetateFL/FR
 geranyl tiglateFL/FR
 terpinyl formateFL/FR
fruity
isoamyl 2-methyl butyrateFL/FR
isobutyl 2-methyl butyrateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl citronellateFL/FR
 grape butyrateFL/FR
 methyl acetoacetateFL/FR
dextro-limonene oxideFL/FR
herbal
2-dodecenalFL/FR
(1S,5R)-myrtenyl acetateFL/FR
waxy
3-decanoneFL/FR
 
For Flavor
 
No flavor group found for these
 bursera graveolens wood oilFL/FR
beta-cubebeneFL
3-decanoneFL/FR
(Z)-4-dodecenalFL/FR
 methyl acetoacetateFL/FR
(Z+E)-2-methyl-2-(4-methyl-3-pentenyl) cyclopropane carbaldehydeFL/FR
dextro-limonene oxideFL/FR
citrus
 dehydronootkatoneFL
1-methyl-4-methyl ethenyl cyclohexene sulfurizedFL/FR
dusty
 ethyl citronellateFL/FR
ethereal
 ethyl acetateFL/FR
fatty
2-dodecanoneFL/FR
2-dodecenalFL/FR
floral
 citronellyl acetateFL/FR
 geranyl tiglateFL/FR
2-methyl butyl 3-methyl butenoateFL
fruity
isoamyl 2-methyl butyrateFL/FR
isobutyl 2-methyl butyrateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 furfuryl butyrateFL
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 terpinyl formateFL/FR
green
 grape butyrateFL/FR
(E)-2-heptenalFL
tropical
 anacardium occidentale fruit pureeFL
woody
(1S,5R)-myrtenyl acetateFL/FR
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 octanal, 3-mercapto-
3-sulfanyl octanal
3-sulfanyloctanal
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