541-31-1

Name 3-Methyl-1-butanethiol
CAS 541-31-1
EINECS(EC#) 208-774-3
Molecular Formula C5H12S
MDL Number MFCD00004899
Molecular Weight 104.21
MOL File 541-31-1.mol
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Chemical Properties

Appearance clear colorless to slightly yellow liquid
Melting point  -133.51°C
Boiling point  120 °C
density  0.835 g/mL at 25 °C(lit.)
vapor pressure  41.4 mm Hg ( 37.7 °C)
FEMA  3858
refractive index  n20/D 1.4432(lit.)
Fp  65 °F
storage temp.  Flammables area
solubility  soluble in Chloroform
form  Liquid
pka 10.41±0.10(Predicted)
color  Clear colorless to slightly yellow
Odor at 0.10 % in propylene glycol. sulfurous onion green onion garlic
biological source synthetic
Odor Threshold 0.00000077ppm
Odor Type sulfurous
Sensitive  Air Sensitive
JECFA Number 513
BRN  635659
Major Application flavors and fragrances
InChI 1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey GIJGXNFNUUFEGH-UHFFFAOYSA-N
SMILES CC(C)CCS
LogP 2.67
CAS DataBase Reference 541-31-1(CAS DataBase Reference)
NIST Chemistry Reference 1-Butanethiol, 3-methyl-(541-31-1)
EPA Substance Registry System 541-31-1(EPA Substance)
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Safety Data

Hazard Codes  F,Xi,Xn
Risk Statements 
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 
S16:Keep away from sources of ignition-No smoking .
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
TSCA  Yes
HazardClass  3
PackingGroup  II
HS Code  29309090
Storage Class 3 - Flammable liquids
Hazard Classifications Eye Irrit. 2
Flam. Liq. 2
Skin Irrit. 2
STOT SE 3

Hazard Information

Material Safety Data Sheet(MSDS)

Spectrum Detail

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