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

3-mercaptooctanal
octanal, 3-mercapto-

Supplier Sponsors

Name:3-sulfanyloctanal
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 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:
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
 
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 mm/Hg @ 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
 
Organoleptic Properties:
Odor Type: citrus
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
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).
 
Cosmetic Information:
None found
 
Suppliers:
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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
 
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
 
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
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
 
References:
 3-sulfanyloctanal
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):527442
Pubchem (sid):10544252
 
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
HMDB (The Human Metabolome Database):Search
ChemSpider:View
 
Potential Blenders and core components note
For Odor
aldehydic
(Z)-4-
dodecenal
FL/FR
citrus
2-
dodecanone
FL/FR
(Z+E)-2-
methyl-2-(4-methyl-3-pentenyl) cyclopropane carbaldehyde
FL/FR
1-
methyl-4-methyl ethenyl cyclohexene sulfurized
FL/FR
creamy
3-
heptyl dihydro-5-methyl-2(3H)-furanone
FL/FR
ethereal
ethyl acetate
FL/FR
floral
bursera graveolens wood oil
FL/FR
citronellyl acetate
FL/FR
geranyl tiglate
FL/FR
terpinyl formate
FL/FR
fruity
iso
amyl 2-methyl butyrate
FL/FR
iso
butyl 2-methyl butyrate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
ethyl citronellate
FL/FR
grape butyrate
FL/FR
methyl acetoacetate
FL/FR
green
dextro-
limonene oxide
FL/FR
herbal
2-
dodecenal
FL/FR
(1S,5R)-
myrtenyl acetate
FL/FR
waxy
3-
decanone
FL/FR
For Flavor
No flavor group found for these
bursera graveolens wood oil
FL/FR
beta-
cubebene
FL
3-
decanone
FL/FR
(Z)-4-
dodecenal
FL/FR
methyl acetoacetate
FL/FR
(Z+E)-2-
methyl-2-(4-methyl-3-pentenyl) cyclopropane carbaldehyde
FL/FR
dextro-
limonene oxide
FL/FR
citrus
citrus
dehydronootkatone
FL
1-
methyl-4-methyl ethenyl cyclohexene sulfurized
FL/FR
dusty
ethyl citronellate
FL/FR
ethereal
ethyl acetate
FL/FR
fatty
2-
dodecanone
FL/FR
2-
dodecenal
FL/FR
floral
citronellyl acetate
FL/FR
geranyl tiglate
FL/FR
2-
methyl butyl 3-methyl butenoate
FL
fruity
iso
amyl 2-methyl butyrate
FL/FR
iso
butyl 2-methyl butyrate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
furfuryl butyrate
FL
3-
heptyl dihydro-5-methyl-2(3H)-furanone
FL/FR
terpinyl formate
FL/FR
green
grape butyrate
FL/FR
(E)-2-
heptenal
FL
tropical
anacardium occidentale fruit puree
FL
woody
(1S,5R)-
myrtenyl acetate
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 octanal, 3-mercapto-
3-sulfanyl octanal
3-sulfanyloctanal
 

Articles:

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Notes:
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