Product Name

  • Name

    4-(Methylthio)-1-butylamine

  • EINECS 604-604-1
  • CAS No. 55021-77-7
  • Article Data15
  • CAS DataBase
  • Density 0.926 g/cm3
  • Solubility
  • Melting Point
  • Formula C5H13NS
  • Boiling Point 182.5 °C at 760 mmHg
  • Molecular Weight 119.231
  • Flash Point 64.2 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 55021-77-7 (4-(Methylthio)-1-butylamine)
  • Hazard Symbols
  • Synonyms 1-Butanamine, 4-(methylthio)-;
  • PSA 51.32000
  • LogP 1.78860

Synthetic route

4-(methylthio)butyronitrile
59121-24-3

4-(methylthio)butyronitrile

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether for 0.5h; Reflux;93%
With borane In tetrahydrofuran at 20℃;63%
With ethanol; sodium
2-<2-(Methylthio)butyl>-1H-isoindole-1,3(2H)-dione
52096-68-1

2-<2-(Methylthio)butyl>-1H-isoindole-1,3(2H)-dione

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 5h; Reflux;83.2%
With hydrazine In ethanol for 3h; Heating / reflux;80%
With hydrazine hydrate In ethanol for 3h; Reflux;80%
1-azido-(4-methylsulfenyl)butane
57775-01-6

1-azido-(4-methylsulfenyl)butane

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

Conditions
ConditionsYield
With lithium aluminium tetrahydride54%
ethanol
64-17-5

ethanol

4-(methylthio)butyronitrile
59121-24-3

4-(methylthio)butyronitrile

sodium

sodium

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

...Expand
ω-chloro-1-methylsulfanylbutane
27160-24-3

ω-chloro-1-methylsulfanylbutane

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: tetrabutylammomium bromide / toluene / 18 h / 0 - 20 °C
2: hydrazine hydrate / ethanol / 5 h / Reflux
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

(+/-)-1-amino-4-(methylsulfinyl)butane
84104-30-3

(+/-)-1-amino-4-(methylsulfinyl)butane

Conditions
ConditionsYield
With dihydrogen peroxide In 2,2,2-trifluoroethanol at 0 - 20℃; for 1.33333h; Inert atmosphere;90%
With sulfuric acid; dihydrogen peroxide; isopropyl alcohol In methanol at 20℃; for 2h;64%
With sulfuric acid; dihydrogen peroxide In methanol; water; isopropyl alcohol at 20℃; for 3h;63%
With dihydrogen peroxide; acetone
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

erucin
4430-36-8

erucin

1,3-bis(4-(methylthio)-butyl)thiourea

1,3-bis(4-(methylthio)-butyl)thiourea

Conditions
ConditionsYield
In dichloromethane for 2h; Reflux;89%
thiophosgene
463-71-8

thiophosgene

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

erucin
4430-36-8

erucin

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 0 - 20℃; for 3h;86.5%
With sodium hydroxide In dichloromethane at 0 - 20℃; for 3.5h;84%
With sodium hydroxide In dichloromethane at 0 - 20℃; for 3.5h; Inert atmosphere;84%
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

4-methanesulfonyl-butylamine
552838-69-4

4-methanesulfonyl-butylamine

Conditions
ConditionsYield
With potassium permanganate
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

phenyl isothiocyanate
103-72-0

phenyl isothiocyanate

1-benzyl-3-(4-(methylthio)butyl)thiourea
100317-76-8

1-benzyl-3-(4-(methylthio)butyl)thiourea

carbon disulfide
75-15-0

carbon disulfide

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

erucin
4430-36-8

erucin

Conditions
ConditionsYield
Yield given. Multistep reaction;
Stage #1: carbon disulfide; 4-(methylthio)-1-butylamine With triethylamine In tetrahydrofuran at 0 - 20℃;
Stage #2: With methanesulfonyl chloride In tetrahydrofuran at 0 - 20℃; for 0.5h;
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

CS2

CS2

erucin
4430-36-8

erucin

Conditions
ConditionsYield
With ethanol Oxydation des Reaktionsprodukts mit 0.5 Mol Jod in Aethanol, Einwirkung von Natriumaethylat-Loesung und erneute Oxydation mit 0.5 Mol Jod in Aethanol bei 0grad;
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

CS2

CS2

1,3-bis(4-(methylthio)-butyl)thiourea

1,3-bis(4-(methylthio)-butyl)thiourea

4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

D,L-sulforaphane
4478-93-7

D,L-sulforaphane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 12.5 mmol / sodium hydroxide / CHCl3
2: 100 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h
View Scheme
Multi-step reaction with 2 steps
1: 64 percent / aq. H2O2; H2SO4; i-PrOH / methanol / 2 h / 20 °C
2: 57 percent / aq. NaOH / CHCl3 / 0.58 h
View Scheme
Multi-step reaction with 2 steps
1: sulfuric acid; dihydrogen peroxide / methanol; water; isopropyl alcohol / 3 h / 20 °C
2: sodium hydroxide / chloroform / 1 h / 20 °C
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N-acetyl-S-{N-[4-(methylthio)butyl]thiocarbamoyl}-L-cysteine

N-acetyl-S-{N-[4-(methylthio)butyl]thiocarbamoyl}-L-cysteine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 12.5 mmol / sodium hydroxide / CHCl3
2: 7.1 mmol / sodium hydrogen carbonate / ethanol; H2O
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N-acetyl-S-{N-[4-(methylsulfinyl)butyl]thiocarbamoyl}-L-cysteine

N-acetyl-S-{N-[4-(methylsulfinyl)butyl]thiocarbamoyl}-L-cysteine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 12.5 mmol / sodium hydroxide / CHCl3
2: 100 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h
3: 69.5 percent / sodium hydrogen carbonate / ethanol; H2O
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

R-sulforaphane
142825-10-3

R-sulforaphane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: aq. ethanol / 48 h / 27 °C / Helminthosporium species NRRL 4671
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

(S)-Sulforaphane
155320-20-0

(S)-Sulforaphane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: aq. ethanol / 48 h / 27 °C / Helminthosporium species NRRL 4671
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

(4-methylsulfanyl-butyl)-thiourea
7431-78-9

(4-methylsulfanyl-butyl)-thiourea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: ethanol / Oxydation des Reaktionsprodukts mit 0.5 Mol Jod in Aethanol, Einwirkung von Natriumaethylat-Loesung und erneute Oxydation mit 0.5 Mol Jod in Aethanol bei 0grad
2: ethanol; NH3
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N,N'-bis-(4-methylsulfanyl-butyl)-urea

N,N'-bis-(4-methylsulfanyl-butyl)-urea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: ethanol / Oxydation des Reaktionsprodukts mit 0.5 Mol Jod in Aethanol, Einwirkung von Natriumaethylat-Loesung und erneute Oxydation mit 0.5 Mol Jod in Aethanol bei 0grad
2: Ag2O; aqueous dioxane / 70 °C
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

erysolin
504-84-7

erysolin

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: KMnO4
2: alcohol / laesst auf das Reaktionsprodukt Jod einwirken, versetzt mit Natriumaethylatloesung und behandelt mit Jod
View Scheme
Multi-step reaction with 3 steps
1.1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2.1: triethylamine / ethanol / 0.5 h / 20 °C / Inert atmosphere
2.2: 2.25 h / 0 - 20 °C
3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / -20 - 20 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: sodium hydroxide / dichloromethane / 3.5 h / 0 - 20 °C / Inert atmosphere
2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / Inert atmosphere
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N,N'-bis-(4-methanesulfonyl-butyl)-thiourea

N,N'-bis-(4-methanesulfonyl-butyl)-thiourea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: KMnO4
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

(4-methanesulfonyl-butyl)-trimethyl-ammonium; iodide

(4-methanesulfonyl-butyl)-trimethyl-ammonium; iodide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: KMnO4
2: sodium methylate
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N-benzyl-N'-(4-methylsulfanyl-butyl)-thiourea
100801-39-6

N-benzyl-N'-(4-methylsulfanyl-butyl)-thiourea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: chloroform; aqueous NaOH-solution
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N-(4-(methylsulfonyl)butyl)morpholine-4-carbothioamide
1356472-68-8

N-(4-(methylsulfonyl)butyl)morpholine-4-carbothioamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2.1: triethylamine / ethanol / 0.5 h / 20 °C / Inert atmosphere
2.2: 2.25 h / 0 - 20 °C
3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / -20 - 20 °C / Inert atmosphere
4.1: dichloromethane / 1 h / Reflux
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

O-ethyl 4-(methylsulfinyl)butylcarbamothioate
1356472-67-7

O-ethyl 4-(methylsulfinyl)butylcarbamothioate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2.1: triethylamine / ethanol / 0.5 h / 20 °C / Inert atmosphere
2.2: 2.25 h / 0 - 20 °C
3.1: Reflux; Inert atmosphere
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

1-(4-(methylsulfinyl)butyl)-3-(5-oxohexyl)thiourea
1356346-97-8

1-(4-(methylsulfinyl)butyl)-3-(5-oxohexyl)thiourea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2: dichloromethane / 3 h / Reflux
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N,N’-di-(4-methylsulfinylbutyl)thiourea

N,N’-di-(4-methylsulfinylbutyl)thiourea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2: dichloromethane / 1 h / Reflux
View Scheme
Multi-step reaction with 3 steps
1.1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2.1: triethylamine / ethanol / 0.5 h / 20 °C / Inert atmosphere
2.2: 2.25 h / 0 - 20 °C
3.1: dichloromethane / 1 h / Reflux
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N-(4-(methylsulfinyl)butyl)piperidine-1-carbothioamide
1350914-98-5

N-(4-(methylsulfinyl)butyl)piperidine-1-carbothioamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2.1: triethylamine / ethanol / 0.5 h / 20 °C / Inert atmosphere
2.2: 2.25 h / 0 - 20 °C
3.1: dichloromethane / 1 h / Reflux
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

4-methyl-N-(4-(methylsulfinyl)-butyl)piperazine-1-carbothioamide
1356472-66-6

4-methyl-N-(4-(methylsulfinyl)-butyl)piperazine-1-carbothioamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2.1: triethylamine / ethanol / 0.5 h / 20 °C / Inert atmosphere
2.2: 2.25 h / 0 - 20 °C
3.1: dichloromethane / 1 h / Reflux
View Scheme
4-(methylthio)-1-butylamine
55021-77-7

4-(methylthio)-1-butylamine

N-(4-(methylsulfinyl)butyl)-morpholine-4-carbothioamide
1356346-82-1

N-(4-(methylsulfinyl)butyl)-morpholine-4-carbothioamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: dihydrogen peroxide / 2,2,2-trifluoroethanol / 1.33 h / 0 - 20 °C / Inert atmosphere
2.1: triethylamine / ethanol / 0.5 h / 20 °C / Inert atmosphere
2.2: 2.25 h / 0 - 20 °C
3.1: dichloromethane / 1 h / Reflux
View Scheme

4-(Methylthio)-1-butylamine Specification

The IUPAC name of this chemical is 4-(Methylthio)-1-butylamine. With the CAS registry number 55021-77-7, it is also named as 1-Butanamine,4-(methylthio)-. In addition, the molecular formula is C5H13NS and the molecular weight is 119.2284. It is a kind of pale yellow oil and belongs to the classes of Chemical Amines; Aliphatics; Amine.

Physical properties about 4-(Methylthio)-1-butylamine are: (1)ACD/LogP: 0.79 ; (2)ACD/LogD (pH 5.5): -2.3; (3)ACD/LogD (pH 7.4): -1.89; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 1; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 28.54 Å2; (12)Index of Refraction: 1.482; (13)Molar Refractivity: 36.74 cm3; (14)Molar Volume: 128.7 cm3; (15)Polarizability: 14.56 ×10-24cm3; (16)Surface Tension: 33.9 dyne/cm; (17)Density: 0.926 g/cm3; (18)Flash Point: 64.2 °C; (19)Enthalpy of Vaporization: 41.87 kJ/mol; (20)Boiling Point: 182.5 °C at 760 mmHg; (21)Vapour Pressure: 0.809 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S(CCCCN)C
(2)InChI: InChI=1/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3
(3)InChIKey: DFOFJJHACXCMCO-UHFFFAOYAI

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