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Basic Information
CAS No.: 5287-45-6
Name: 3-Methyl-2-buten-1-thiol
Article Data: 7
Molecular Structure:
Molecular Structure of 5287-45-6 (3-Methyl-2-buten-1-thiol)
Formula: C5H10S
Molecular Weight: 102.2
Synonyms: Prenyl mercaptan;3-Methyl-2-buten-1-thiol;UNII-FDG262156U;2-Butene-1-thiol, 3-methyl-;
Density: 0.862 g/cm3
Boiling Point: 126.1 °C at 760mmHg
Flash Point: 45.7 °C
PSA: 38.80000
LogP: 1.88240
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at 170℃; bei laengerer Reaktionsdauer;
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With triethylamine In tert-butyl alcohol at 25 - 30℃; for 12h;81%
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Chemistry

Molecular Structure of 3-Methyl-2-buten-1-thiol (CAS NO.5287-45-6):

IUPAC Name: 3-Methylbut-2-ene-1-thiol
Canonical SMILES: CC(=CCS)C
InChI: InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChIKey: GYDPOKGOQFTYGW-UHFFFAOYSA-N
Molecular Weight: 102.1979 [g/mol]
Molecular Formula: C5H10S
XLogP3-AA: 2
H-Bond Donor: 0
H-Bond Acceptor: 0 
FEMA: 3896
storage temp.: Freezer 
Index of Refraction: 1.468
Molar Refractivity: 33.01 cm3
Molar Volume: 118.5 cm3
Surface Tension: 25.4 dyne/cm
Density: 0.862 g/cm3
Flash Point: 45.7 °C
Enthalpy of Vaporization: 34.89 kJ/mol
Boiling Point: 126.1 °C at 760 mmHg
Vapour Pressure: 14.4 mmHg at 25 °C
Appearance: Yellow Liquid
Product Categories: Metal Isotopes; thiol Flavor; Sulfur & Selenium Compounds

Uses

 3-Methyl-2-buten-1-thiol (CAS NO.5287-45-6) is used as important compounds in coffee aroma.

Specification

 3-Methyl-2-buten-1-thiol (CAS NO.5287-45-6), its Synonyms are Prenyl mercaptan ; 3-Methyl-2-buten-1-thiol ; MBT ; 2-Butene-1-thiol, 3-methyl- ; 3-Methyl-1-mercapto-2-butene .