tropical oxathiane

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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
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
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
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
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
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

Penta :

2-methyl-4-propyl-1,3-oxathiane

Penta :

2-methyl-4-propyl-1,3-oxathiane
tech grade

Sigma-Aldrich-SAFC :

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 :

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 :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

1.30 (μg/capita/day)

recommendation for tropical oxathiane 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 :

2-methyl-4-propyl-1,3-oxathiane

chemidplus :

067715804