tropical oxathiane
Suppliers  organoleptics  properties  safety  references    FEMA Index    Home Page
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
IUPAC name :2-methyl-4-propyl-1,3-oxathiane
InChI :InChI=1/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChIKey :GKGOLPMYJJXRGD-UHFFFAOYAU
SMILES :CCCC1CCOC(S1)C
cas number :67715-80-4
fema number :3578
coe number :11540
jecfa number :464
fl. number :16.030
molar refractivity :46.88 ± 0.3 cm3
parachor :403.5 ± 4.0 cm3
index of refraction :1.460 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :0.973 ± 0.06 g/cm3
polarizability :18.58 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 160.2770400 (IUPAC)
formula :C8 H16 O S
NMR Predictor :Predict
 

 
IUPAC name :(2R,4R)-2-methyl-4-propyl-1,3-oxathiane
InChI :InChI=1/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKey :GKGOLPMYJJXRGD-HTQZYQBOBN
SMILES :CCC[C@@H]1CCO[C@H](S1)C
cas number :90243-48-4
molar refractivity :46.88 ± 0.3 cm3
parachor :403.5 ± 4.0 cm3
index of refraction :1.460 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :0.973 ± 0.06 g/cm3
polarizability :18.58 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 160.2770400 (IUPAC)
formula :C8 H16 O S
NMR Predictor :Predict
 

 
IUPAC name :(2R,4S)-2-methyl-4-propyl-1,3-oxathiane
InChI :InChI=1/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKey :GKGOLPMYJJXRGD-SFYZADRCBH
SMILES :CCC[C@H]1CCO[C@H](S1)C
cas number :90243-46-2
molar refractivity :46.88 ± 0.3 cm3
parachor :403.5 ± 4.0 cm3
index of refraction :1.460 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :0.973 ± 0.06 g/cm3
polarizability :18.58 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 160.2770400 (IUPAC)
formula :C8 H16 O S
NMR Predictor :Predict
 

 
IUPAC name :(2S,4R)-2-methyl-4-propyl-1,3-oxathiane
InChI :InChI=1/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKey :GKGOLPMYJJXRGD-JGVFFNPUBV
SMILES :CCC[C@@H]1CCO[C@@H](S1)C
cas number :90243-47-3
molar refractivity :46.88 ± 0.3 cm3
parachor :403.5 ± 4.0 cm3
index of refraction :1.460 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :0.973 ± 0.06 g/cm3
polarizability :18.58 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 160.2770400 (IUPAC)
formula :C8 H16 O S
NMR Predictor :Predict
 

 
IUPAC name :(2S,4S)-2-methyl-4-propyl-1,3-oxathiane
InChI :InChI=1/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKey :GKGOLPMYJJXRGD-UHFFFAOYAU
SMILES :CCC[C@H]1CCO[C@@H](S1)C
cas number :90243-45-1
molar refractivity :46.88 ± 0.3 cm3
parachor :403.5 ± 4.0 cm3
index of refraction :1.460 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :0.973 ± 0.06 g/cm3
polarizability :18.58 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 160.2770400 (IUPAC)
formula :C8 H16 O S
NMR Predictor :Predict
 

 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Frutarom :TROPATHIANE
≥98.00% (sum of isomers), NI, Kosher
Odor:  Fruity, Green, Passion Fruit, Sulphurus, Tropical
Suggested Uses: Citrus Fruits, Passion Fruit, Tropical Fruits
Penta :2-methyl-4-propyl-1,3-oxathiane
Penta :2-methyl-4-propyl-1,3-oxathiane
tech grade
SAFC Global® :2-Methyl-4-propyl-1,3-oxathiane
≥98% (mixture of cis and trans), FG
Odor:  tropical; green
Tokyo Chemical Industry :2-Methyl-4-propyl-1,3-oxathiane
>97.0%(GC) (cis- and trans- mixture)

organoleptics :
odor type :tropical
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  
green tropical galbanum pineapple
substantivity :56  Hour(s)

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.97000 to 0.98200 @ 25.00 °C.
pounds per gallon - calc. : 8.071 to 8.171
refractive index :1.47500 to 1.48500 @ 20.00 °C.
boiling point : 200.00 to 201.00 °C. @ 760.00 mm Hg
boiling point : 89.00 to 90.00 °C. @ 12.00 mm Hg
vapor pressure :0.12300 mm/Hg @ 25.00 °C.
vapor density :5.5 ( Air = 1 )
flash point : 122.00  °F.  TCC  ( 50.00 °C. )
logP (o/w) : 2.31

safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Gavage-Rat    6000.00  mg/kg
(BIBRA, 1976)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.30 (μg/capita/day)
 
recommendation for tropical oxathiane fragrance usage levels up to :
  0.5000 % in the fragrance concentrate.

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
Canada Domestic Sub. List :Yes
WISER :UN 1993
 
WGK Germany :3
 
 
 
 
2-methyl-4-propyl-1,3-oxathiane
chemidplus :067715804
EPA Substance Registry Services :67715-80-4
 
 
 
(2R,4R)-2-methyl-4-propyl-1,3-oxathiane
chemidplus :90243-48-4
EPA Substance Registry Services :90243-48-4
 
 
 
(2R,4S)-2-methyl-4-propyl-1,3-oxathiane
chemidplus :90243-46-2
EPA Substance Registry Services :90243-46-2
 
 
 
(2S,4R)-2-methyl-4-propyl-1,3-oxathiane
chemidplus :90243-47-3
EPA Substance Registry Services :90243-47-3
 
 
 
(2S,4S)-2-methyl-4-propyl-1,3-oxathiane
chemidplus :90243-45-1
EPA Substance Registry Services :90243-45-1

references :
 
2-methyl-4-propyl-1,3-oxathiane
fl. number :16.030
jecfa number :464
pubchem :199034
 
(2R,4R)-2-methyl-4-propyl-1,3-oxathiane
pubchem :43541466
 
(2R,4S)-2-methyl-4-propyl-1,3-oxathiane
pubchem :43541465
 
(2S,4R)-2-methyl-4-propyl-1,3-oxathiane
pubchem :43541468
 
(2S,4S)-2-methyl-4-propyl-1,3-oxathiane
pubchem :43541467

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 maracuya compound
(2R,4R)-2-methyl-4-propyl-1,3-oxathiane
(2R,4S)-2-methyl-4-propyl-1,3-oxathiane
(2S,4R)-2-methyl-4-propyl-1,3-oxathiane
(2S,4S)-2-methyl-4-propyl-1,3-oxathiane
2-methyl-4-propyl-1,3-oxathiane
 tropathiane

soluble in :
 alcohol
 oils

insoluble in :
 water

potential blenders :    note
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl octanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
S-sec-butyl thioisovalerateFL
 butyl valerateFL/FR
2-isobutyl-3-methoxypyrazineFL/FR
2-sec-butyl-3-methoxypyrazineFL/FR
 cherry pentenoateFL/FR
 cotinus coggygria oil 
 ethyl (E)-2-octenoateFL
 ethyl 3-hexenoateFL/FR
 ethyl levulinateFL/FR
 galbanum decatrieneFL/FR
 galbanum ketoneFR
 galbanum oxathianeFL/FR
 galbanum oxyacetateFR
 green pea pyrazineFL
2-heptyl cyclopentanoneFR
 leafy oximeFR
 mango thiolFL/FR
2-methoxy-3-propyl pyrazineFL
 methyl 2-(methyl thio) butyrateFL
 nonyl acetateFL/FR
beta-ocimeneFL/FR
 pineapple heptadienone 10%FR
isopropyl 3-methyl thiocrotonateFL/FR
 propyl hexanoateFL/FR
isopropyl thioisovalerateFL
 rhubarb undecaneFR
 rose butanoateFL/FR
 sorbyl isobutyrateFL/FR
 violet dienyneFR

potential uses :
 aldehydic
 fruit tropical fruit
 green
 jasmin
 muguet lily of the valley
 natural
 passion fruit
 rose
 tropical

natural occurrence in :    note
 passion fruit S

information only - not sold by The Good Scents Company.



Please share your Information / Comments.

Your email Address:



Top of Page          The Good Scents Company Home

Copyright © 1980-2010 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 03/10/2010