cocoa propanal
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IUPAC name :2-methyl-2-methyldisulfanylpropanal
InChI :InChI=1/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3
InChIKey :VLBWEJJOETYCSE-UHFFFAOYAX
SMILES :CC(C)(C=O)SSC
cas number :67952-60-7
(EINECS) number :267-914-1
fema number :3866
jecfa number :580
fl. number :12.168
molar refractivity :41.35 ± 0.3 cm3
parachor :336.3 ± 4.0 cm3
index of refraction :1.518 ± 0.02
surface tension :37.0 ± 3.0 dyne/cm
density :1.101 ± 0.06 g/cm3
polarizability :16.39 ± 0.5 10-24cm3
XlogP : 1.60
XlogP3-AA : 1.00
molecular weight : 150.2623000 (IUPAC)
formula :C5 H10 O S2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Givaudan :2-(Methyldithio)isobutyraldehyde
≥97%, NI, Kosher
Odor:  This chemical is characteristic of dark chocolate.
This chemical is characteristic of dark chocolate.
Penta :2-methyl-2-(methyldithio)propanal
Vigon :Methyl Dithio-2-Isobutyraldehyde
organoleptics :
odor type :chocolate
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		aromatic cocoa dark chocolate
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.09500 to 1.10000 @ 25.00 °C.
pounds per gallon - calc. : 9.111 to 9.153
refractive index :1.51200 to 0.15220 @ 20.00 °C.
melting point : 80.00 to 83.00 °C. @ 760.00 mm Hg
boiling point : 46.00 °C. @ 1.00 mm Hg
boiling point : 184.00 to 185.00 °C. @ 760.00 mm Hg
vapor pressure :0.74400 mm/Hg @ 25.00 °C.
flash point : 162.00  °F.  TCC  ( 72.22 °C. )
logP (o/w) : 2.23
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
 
recommendation for cocoa propanal fragrance usage levels up to :
 not for fragrance use.
recommendation for cocoa propanal flavor usage levels up to :
  0.0200 % in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
EPA Chem. Sub. Inventory : Yes
 
 
 
 
2-methyl-2-methyldisulfanylpropanal
(EINECS) number :267-914-1
chemidplus :067952607
EPA Substance Registry Services :67952-60-7
references :
 
2-methyl-2-methyldisulfanylpropanal
fl. number :12.168
jecfa number :580
pubchem :683514
Flavornet :67952-60-7
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-(methyl dithio) isobutyraldehyde
alpha-(methyl dithio) isobutyraldehyde
2-methyl-2-(methyl dithio) propanal
2-methyl-2-(methyl dithio) propionaldehyde
2-methyl-2-methyldisulfanylpropanal
soluble in :
 alcohol
 oils
 water, very slightly
insoluble in :
 water
potential blenders :    note
2-acetyl furanFL/FR
2-acetyl pyrazineFL/FR
 amyl cinnamateFL/FR
isoamyl cinnamateFL/FR
alpha-amyl cinnamyl acetateFL/FR
 amyl phenyl acetateFL/FR
isoamyl phenyl acetateFL/FR
 amyl salicylateFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl cinnamateFL/FR
 butyl phenyl acetateFL/FR
isobutyl phenyl acetateFL/FR
2-isobutyl-3,(5 and 6)-dimethyl pyrazineFL/FR
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazineFL
 butyraldehydeFL
 chocolate notes 
 chocolate pyrazine AFL/FR
 cocoa butenalFL/FR
 cocoa hexenalFL/FR
 cocoa oleoresinFL
 cocoa pentenalFL/FR
 cocoa propanalFL
3,6-cocoa pyrazineFL
2,5-dimethyl pyrazineFL/FR
2,6-dimethyl pyrazineFL/FR
2,6-dimethyl pyridineFL
4,5-dimethyl-2-ethyl thiazoleFL
4,5-dimethyl-2-ethyl-3-thiazolineFL
2,4-dimethyl-5-vinyl thiazoleFL
2-ethyl butyraldehydeFL
 ethyl phenyl acetateFL/FR
 ethyl vanillin isobutyrateFL/FR
2-ethyl-4-butanolFL/FR
 fenugreek oleoresinFL
 fenugreek resinoidFL/FR
laevo-glutamineCS
2-methoxypyrazineFL/FR
2-methyl butyraldehydeFL
 methyl ethoxypyrazineFL
2-methyl furanFL
2-methyl pyrazineFL/FR
 peanut dithiazineFL
 phenethyl octanoateFL/FR
 phenyl acetaldehydeFL/FR
 phenyl acetic acidFL/FR
 prenyl benzoateFL/FR
isopropyl formateFL/FR
2,3,5,6-tetramethyl pyrazineFL
 tricyclodecenyl isobutyrateFR
2,3,5-trimethyl pyrazineFL
2,4,5-trimethyl thiazoleFL/FR
gamma-valerolactoneFL/FR
 vanillinFL/FR
 vanillyl isobutyrateFL/FR
 vinyl sulfurolFL
potential uses :
 chocolate cocoa
 hay new mown hay foin coupe
 tobacco tabac tabaco
natural occurrence in :    note
 found in nature  

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