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| CAS No.: | 111-47-7 |
|---|---|
| Name: | Propyl sulfide |
| Article Data: | 68 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H14S |
| Molecular Weight: | 118.243 |
| Synonyms: | Propylsulfide (6CI,8CI);1,1'-Thiobis(propane);4-Thiaheptane;Di-n-propyl sulfide;Di-n-propyl thioether;Dipropyl sulfide;Dipropyl thioether;NSC 78429;Propylmonosulfide;n-Propyl sulfide; |
| EINECS: | 203-873-8 |
| Density: | 0.835 g/cm3 |
| Melting Point: | -103 °C |
| Boiling Point: | 144.4 °C at 760 mmHg |
| Flash Point: | 28.3 °C |
| Solubility: | Soluble in water 351mg/L @ 25°C. |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi,  F
|
| Risk Codes: | 10-36/37/38-36 |
| Safety: | 26-36-39-16-7/9 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 25.30000 |
| LogP: | 2.53960 |
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Chemistry
Molecule structure of Propane, 1,1'-thiobis- (CAS NO.111-47-7):
IUPAC Name: 1-Propylsulfanylpropane
Molecular Weight: 118.24036 [g/mol]
Molecular Formula: C6H14S
XLogP3-AA: 2.7
Rotatable Bond Count: 4
Exact Mass: 118.081621
MonoIsotopic Mass: 118.081621
Heavy Atom Count: 7
Index of Refraction: 1.447
Molar Refractivity: 37.84 cm3
Molar Volume: 141.5 cm3
Surface Tension: 26.6 dyne/cm
Density: 0.835 g/cm3
Melting Point: −103 °C(lit.)
Flash Point: 28.3 °C
Enthalpy of Vaporization: 36.6 kJ/mol
Boiling Point: 144.4 °C at 760 mmHg
Vapour Pressure: 6.42 mmHg at 25 °C
Canonical SMILES: CCCSCCC
InChI: InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
InChIKey: ZERULLAPCVRMCO-UHFFFAOYSA-N
EINECS: 203-873-8
Product Categories: sulfide Flavor
Uses
Propane, 1,1'-thiobis- (CAS NO.111-47-7) is used in organic synthesis and used as a daily fragrance.
Safety Profile
Hazard Codes: 
Xi, 
F
Risk Statements: 10-36/37/38-36
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
R36:Irritating to eyes.
Safety Statements: 26-36-39-16-7/9
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S39:Wear eye / face protection.
S16:Keep away from sources of ignition.
S7:Keep container tightly closed.
S9:Keep container in a well-ventilated place.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
F: 13
Hazard Note: Harmful/Irritant
HazardClass: 3
PackingGroup: III
HS Code: 29309070
Specification
Propane, 1,1'-thiobis- (CAS NO.111-47-7) is also named as 4-Thiaheptane ; 3-18787 ; RIS 3253 ; Di-n-propyl sulfide ; Dipropyl sulfide ; Dipropyl thioether ; NSC 78429 ; Propyl monosulfide ; Dipropyl sulphide ; Propyl sulfide (8CI) . Propane, 1,1'-thiobis- (CAS NO.111-47-7) is clear colorless liquid with bad smell. It is soluble in alcohol and ether, insoluble in water. It is easily oxidized in air. It is flammable.It will produce toxic sulfide gas when buring. So the storage environment should be ventilate, low-temperature and dry. Keep it separate from oxidant.