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Name	3-Methyl-2-buten-1-thiol	EINECS	N/A
CAS No.	5287-45-6	Density	0.862 g/cm³
PSA	38.80000	LogP	1.88240
Solubility	N/A	Melting Point	N/A
Formula	C₅H₁₀S	Boiling Point	126.1 °C at 760mmHg
Molecular Weight	102.2	Flash Point	45.7 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Prenyl mercaptan;3-Methyl-2-buten-1-thiol;UNII-FDG262156U;2-Butene-1-thiol, 3-methyl-;	Article Data	7

3-Methyl-2-buten-1-thiol Synthetic route

: 17356-08-0
thiourea

: 870-63-3
prenyl bromide

: 5287-45-6
prenyl mercaptan

Conditions

Conditions	Yield
In ethanol at 80℃; for 3h;	83%

: 616-44-4
3-Methylthiophene

: 5287-45-6
prenyl mercaptan

Conditions

Conditions	Yield
With methanol; ammonia; sodium

: 513-35-9
2-methyl-but-2-ene

: 5287-45-6
prenyl mercaptan

Conditions

Conditions	Yield
With sulfur at 170℃;

: 594-07-0
dithiocarbamic acid

: 870-63-3
prenyl bromide

: 5287-45-6
prenyl mercaptan

Conditions

Conditions	Yield
With ammonia beim Erwaermen des Reaktionsprodukts mit Alkalilauge;

: 78-79-5
isoprene

: 5287-45-6
prenyl mercaptan

Conditions

Conditions	Yield
(i) thiourea, aq. HBr, (ii) aq. TsOH, (iii) aq. NaOH; Multistep reaction;

: S-methyl S-<1-(3-methyl-2-butenyl)>dithiocarbonate

: 5287-45-6
prenyl mercaptan

Conditions

Conditions	Yield
With potassium hydroxide In 1,4-dioxane for 2h; Heating;

: 513-35-9
2-methyl-but-2-ene

sulfur: sulfur

: 5287-45-6
prenyl mercaptan

Conditions

Conditions	Yield
at 170℃; bei laengerer Reaktionsdauer;

: 5287-45-6
prenyl mercaptan

: 763-16-6
3,3,3-trichloro-1-nitropropene

: (3-methylbut-2-enyl)(1,1,1-trichloro-3-nitropropan-2yl)sulfane

Conditions

Conditions	Yield
With triethylamine In tert-butyl alcohol at 25 - 30℃; for 6h;	84%

: 5287-45-6
prenyl mercaptan

: 1552-26-7
5,5,5-trichloro-pent-3-en-2-one

: 5,5,5-trichloro-4-(3-methylbut-2-enylthio)pentan-2-one

Conditions

Conditions	Yield
With triethylamine In tert-butyl alcohol at 25 - 30℃; for 8h;	82%

: 5287-45-6
prenyl mercaptan

: 14252-04-1
4,4,4-trichloro-crotononitrile

: 4,4,4-trichloro-3-(3-methylbut-2-enylthio)butanenitrile

Conditions

Conditions	Yield
With triethylamine In tert-butyl alcohol at 25 - 30℃; for 12h;	81%

3-Methyl-2-buten-1-thiol Chemical Properties

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

3-Methyl-2-buten-1-thiol Uses

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

3-Methyl-2-buten-1-thiol 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 .

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