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| CAS No.: | 541-31-1 |
|---|---|
| Name: | 3-Methyl-1-butanethiol |
| Article Data: | 28 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H12S |
| Molecular Weight: | 104.216 |
| Synonyms: | 2-Methyl-4-butanethiol;3-Methyl-1-butanethiol;3-Methylbutanethiol;3-Methylbutyl mercaptan;Isoamylmercaptan;Isoamyl sulfhydrate;Isopentanethiol;Isopentyl mercaptan;Isopentylthiol;iso-Amyl mercaptan; |
| EINECS: | 208-774-3 |
| Density: | 0.83 g/cm3 |
| Melting Point: | -133.51°C |
| Boiling Point: | 114.8 °C at 760 mmHg |
| Flash Point: | 18.3 °C |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 F,  Xn
|
| Risk Codes: | 11-36/37/38-20/21/22 |
| Safety: | 16-26-36-36/37/39 |
| Transport Information: | UN 1228 3/PG 2 |
| PSA: | 38.80000 |
| LogP: | 1.96230 |
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Chemistry
Molecular Structure of 1-Butanethiol,3-methyl- (CAS NO.541-31-1):
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IUPAC Name: 3-methylbutane-1-thiol
Empirical Formula: C5H12S
Molecular Weight: 104.2138
H bond acceptors: 0
H bond donors: 0
Freely Rotating Bonds: 3
Polar Surface Area: 25.3 Å2
Index of Refraction: 1.439
Molar Refractivity: 33.06 cm3
Molar Volume: 125.4 cm3
Surface Tension: 24.8 dyne/cm
Density: 0.83 g/cm3
Flash Point: 18.3 °C
Enthalpy of Vaporization: 33.86 kJ/mol
Boiling Point: 114.8 °C at 760 mmHg
Vapour Pressure: 23.2 mmHg at 25°C
InChI
InChI=1/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Smiles
C(C(C)C)CS
CAS Registry Number: 541-31-1
EINECS: 208-774-3
FEMA: 3858
Storage temp: Flammables area
Sensitive: Air Sensitive
BRN: 635659
Product Categories: thiol Flavor
Safety Profile
Hazard Codes: 
F,
Xi,
Xn
Risk Statements: 11-36/37/38-20/21/22
R11:Highly flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 16-26-36-36/37/39
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 1228 3/PG 2
WGK Germany: 3
HazardClass: 3
PackingGroup: II
Specification
1-Butanethiol,3-methyl- , with CAS number of 541-31-1, can be called 2-Methyl-4-butanethiol ; 3,3-dimethyl-1-propanethiol ; 3-methyl-1-butanethio ; 3-Methyl-1-butanthiol ; 3-methyl-butane-1-thiol ; 3-methylbutane-1-thiol ; Isoamyl sulfhydrate ; isoamylthiol . It is a clear colorless to slightly yellow liquid.