2,5-dihydroxy-1,4-dithiane
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IUPAC name :1,4-dithiane-2,5-diol
InChI :InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
InChIKey :YUIOPHXTILULQC-UHFFFAOYAV
SMILES :C1C(SCC(S1)O)O
cas number :40018-26-6
(EINECS) number :254-751-6
beilstein number :0104402
fema number :3826
jecfa number :550
molar refractivity :37.95 ± 0.3 cm3
parachor :284.6 ± 4.0 cm3
index of refraction :1.689 ± 0.02
surface tension :67.3 ± 3.0 dyne/cm
density :1.531 ± 0.06 g/cm3
polarizability :15.04 ± 0.5 10-24cm3
XlogP : -0.10
molecular weight : 152.2351200 (IUPAC)
formula :C4 H8 O2 S2
BioActivity Analysis :406527
NMR Predictor :Predict
 
 
IUPAC name :(2R,5R)-1,4-dithiane-2,5-diol
InChI :InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2/t3-,4-/m1/s1
InChIKey :YUIOPHXTILULQC-QWWZWVQMBQ
SMILES :C1[C@@H](SC[C@@H](S1)O)O
cas number :40018-26-6  (RR)
molar refractivity :37.95 ± 0.3 cm3
parachor :284.6 ± 4.0 cm3
index of refraction :1.689 ± 0.02
surface tension :67.3 ± 3.0 dyne/cm
density :1.531 ± 0.06 g/cm3
polarizability :15.04 ± 0.5 10-24cm3
XlogP : -0.10
molecular weight : 152.2351200 (IUPAC)
formula :C4 H8 O2 S2
BioActivity Analysis :406527
NMR Predictor :Predict
 
 
IUPAC name :(2R,5S)-1,4-dithiane-2,5-diol
InChI :InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2/t3-,4+
InChIKey :YUIOPHXTILULQC-ZXZARUISBO
SMILES :C1[C@@H](SC[C@H](S1)O)O
cas number :40018-26-6  (RS)
molar refractivity :37.95 ± 0.3 cm3
parachor :284.6 ± 4.0 cm3
index of refraction :1.689 ± 0.02
surface tension :67.3 ± 3.0 dyne/cm
density :1.531 ± 0.06 g/cm3
polarizability :15.04 ± 0.5 10-24cm3
XlogP : -0.10
molecular weight : 152.2351200 (IUPAC)
formula :C4 H8 O2 S2
BioActivity Analysis :406527
NMR Predictor :Predict
 
 
IUPAC name :(2S,5S)-1,4-dithiane-2,5-diol
InChI :InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2/t3-,4-/m0/s1
InChIKey :YUIOPHXTILULQC-IMJSIDKUBE
SMILES :C1[C@H](SC[C@H](S1)O)O
cas number :40018-26-6  (SS)
molar refractivity :37.95 ± 0.3 cm3
parachor :284.6 ± 4.0 cm3
index of refraction :1.689 ± 0.02
surface tension :67.3 ± 3.0 dyne/cm
density :1.531 ± 0.06 g/cm3
polarizability :15.04 ± 0.5 10-24cm3
XlogP : -0.10
molecular weight : 152.2351200 (IUPAC)
formula :C4 H8 O2 S2
BioActivity Analysis :406527
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :2,5-dihydroxy-1,4-dithiane
SAFC Global® :2,5-Dihydroxy-1,4-dithiane
≥97%
Odor:  meaty; sulfurous
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		sulfury meaty toasted bread broth egg tomato
odor description:
at 0.10 % in ethyl alcohol.  		Sulfurous, grilled meaty, pungent, brothy, eggy, heavy and rich, toasted bread, tomato
Mosciano, Gerard P&F 24, No. 6, 10, (1999)
taste description:
at 0.25 - 10.00 ppm.  		Metallic, meaty savory chicken and beef, sulfurous, egg-yolk like
Mosciano, Gerard P&F 24, No. 6, 10, (1999)
properties :
appearence :white to pale yellow powder
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
melting point : 130.00 °C. @ 760.00 mm Hg
flash point : 348.00  °F.  TCC  ( 175.56 °C. )
logP (o/w) : -0.07
safety :
most important hazard(s) :Xn N - Harmful, Dangerous for the environment.
  R 22 - Harmful if swallowed.
R 41 - Risk of serious damage to eyes.
R 43 - May cause sensitisation by skin contact.
R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
 
recommendation for 2,5-dihydroxy-1,4-dithiane fragrance usage levels up to :
 not for fragrance use.
recommendation for 2,5-dihydroxy-1,4-dithiane flavor usage levels up to :
  10.0000 ppm in the flavor.
safety references :
EPI System :view
 
WGK Germany :3
 
 
 
 
1,4-dithiane-2,5-diol
(EINECS) number :254-751-6
chemidplus :040018266
EPA Substance Registry Services :40018-26-6
dtp/nci :106280
 
(2R,5R)-1,4-dithiane-2,5-diol
 
(2R,5S)-1,4-dithiane-2,5-diol
 
(2S,5S)-1,4-dithiane-2,5-diol
references :
 
1,4-dithiane-2,5-diol
jecfa number :550
pubchem :675607
 
(2R,5R)-1,4-dithiane-2,5-diol
pubchem :43647331
 
(2R,5S)-1,4-dithiane-2,5-diol
pubchem :43647332
 
(2S,5S)-1,4-dithiane-2,5-diol
pubchem :43596584
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1,4-dithiane-2,5-diol
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
2-acetyl pyrazineFL/FR
2-acetyl pyrroleFL/FR
2-acetyl-2-thiazolineFL
2-acetyl-3-methyl pyrazineFL/FR
(E)-aconitic acidFL
 butyl mercaptanFL
 butyraldehydeFL
 caraway seed oleoresinFL
dextro-carvoneFL/FR
 coconut naphthalenoneFL/FR
 coffee furanoneFL
 cyclopentyl mercaptanFL
 dicyclohexyl disulfideFL
2,5-diethyl-3-methyl pyrazineFL
 diisoamyl thiomalateFL
2,6-dimethyl pyridineFL
 filbert pyrazineFL
 furfuralFL
 furfuryl alcoholFL
 furfuryl octanoateFL
laevo-glutamic acidCS
3,4-hexane dioneFL/FR
 hexyl mercaptanFL
 maltolFL/FR
2-methyl quinoxalineFL
5-methyl quinoxalineFL/FR
 orangeflower concrete moroccoFR
 pinacolFL/FR
 popcorn pyrimidineFL/FR
2-propionyl thiazoleFL
 pyrrolidineFL
 shoyu furanoneFL/FR
ortho-thiocresolFL
 toffee furanoneFL/FR
 whiskey lactoneFL/FR
potential uses :
 chicken
 clam
 coffee
 egg
 mustard
 oyster
 pork
 shrimp
 tomato
 tuna
natural occurrence in :    note
 found in nature  

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