16630-52-7

• 

• Basic information

  1. Product Name: 3-(Methylthio)butanal
  2. Synonyms: 3-(methylthio)-butana;3-(METHYLMERCAPTO)BUTYRALDEHYDE;3-(METHYLTHIO)BUTANAL;3-METHYLTHIO BUTYLALDEHYDE;3-(METHYLTHIO)BUTYRALDEHYDE;FEMA 3374;3-(METHYLTHIO)BUTANAL 96+%;3-(Methylyhio)Butanal
  3. CAS NO:16630-52-7
  4. Molecular Formula: C₅H₁₀OS
  5. Molecular Weight: 118.2
  6. EINECS: 240-678-7
  7. Product Categories: sulfide Flavor;Alphabetical Listings;Flavors and Fragrances;M-N
  8. Mol File: 16630-52-7.mol
  9. Article Data: 2

• Chemical Properties

  1. Melting Point: N/A
  2. Boiling Point: 62-64 °C10 mm Hg(lit.)
  3. Flash Point: 144 °F
  4. Appearance: COA
  5. Density: 1.001 g/mL at 25 °C(lit.)
  6. Vapor Density: 4.1 (vs air)
  7. Vapor Pressure: 60 mm Hg ( 20 °C)
  8. Refractive Index: n20/D 1.476(lit.)
  9. Storage Temp.: N/A
  10. Solubility: N/A
  11. Sensitive: Air Sensitive
  12. CAS DataBase Reference: 3-(Methylthio)butanal(CAS DataBase Reference)
  13. NIST Chemistry Reference: 3-(Methylthio)butanal(16630-52-7)
  14. EPA Substance Registry System: 3-(Methylthio)butanal(16630-52-7)

• Safety Data

  1. Hazard Codes: Xi
  2. Statements: 36/37/38
  3. Safety Statements: 26-36
  4. RIDADR: 1989
  5. WGK Germany: 3
  6. RTECS:
  7. TSCA: Yes
  8. HazardClass: N/A
  9. PackingGroup: N/A
  10. Hazardous Substances Data: 16630-52-7(Hazardous Substances Data)

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16630-52-7 Usage

Description

3-(Methylthio)butanal has the flavor of potato chips. It is prepared by addition of methanethiol to the corresponding unsaturated aldehyde (previously cooled to -20°C), using piperidine or copper acetate as catalyst; by a patented oxo process.

Chemical Properties

3-Methylthiobutyraldehyde has a green, musky, buchu odor and a flavor reminiscent of potato chip

Occurrence

Reported found in French fried potato and krill.

Preparation

By addition of methanethiol to the corresponding unsaturated aldehyde (previously cooled to -20°C), using piperidine or copper acetate as catalyst; by a patented oxo process

Taste threshold values

Taste characteristics at 0.2 ppm: vegetative, tomato, fishy and sulfureous.

Check Digit Verification of cas no

The CAS Registry Mumber 16630-52-7 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,6,6,3 and 0 respectively; the second part has 2 digits, 5 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 16630-52:
(7*1)+(6*6)+(5*6)+(4*3)+(3*0)+(2*5)+(1*2)=97
97 % 10 = 7
So 16630-52-7 is a valid CAS Registry Number.

InChI:InChI=1/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3/t5-/m1/s1

16630-52-7 Well-known Company Product Price

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• Alfa Aesar

• (B22033)  3-(Methylthio)butyraldehyde, 95%   

• 16630-52-7

• 10g

• 278.0CNY

• Detail

• Alfa Aesar

• (B22033)  3-(Methylthio)butyraldehyde, 95%   

• 16630-52-7

• 50g

• 1082.0CNY

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16630-52-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name	3-(Methylthio)butanal

1.2 Other means of identification

Product number	-
Other names	3-(Methylthio)Butyraldehyde

1.3 Recommended use of the chemical and restrictions on use

Identified uses	For industry use only. Food additives -> Flavoring Agents
Uses advised against	no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number	-
Service hours	Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:16630-52-7 SDS

16630-52-7Synthetic route

123-73-9

crotonaldehyde

5188-07-8

sodium thiomethoxide

16630-52-7

3-(methylthio)butyraldehyde

Conditions

Conditions	Yield
With propionic acid In water; toluene at 2 - 70℃; Product distribution / selectivity; Inert atmosphere;	95%
With acetic acid In water; toluene at 2 - 22℃; under 39.754 Torr; Product distribution / selectivity; Inert atmosphere;

123-73-9

trans-Crotonaldehyde

74-93-1

methylthiol

A

16630-52-7

3-(methylthio)butyraldehyde

B

99116-25-3

1,3-bis-methylsulfanyl-but-1-ene

Conditions

Conditions	Yield
With hydrogenchloride; tetrachloromethane

74-93-1

methylthiol

123-73-9

crotonaldehyde

16630-52-7

3-(methylthio)butyraldehyde

Conditions

Conditions	Yield
With ascaridole
With piperidine
With hydrogenchloride In tetrachloromethane

123-75-1

pyrrolidine

16630-52-7

3-(methylthio)butyraldehyde

1045854-57-6

3-(methylthio)-1-(pyrrolidin-1-yl)-1-butene

Conditions

Conditions	Yield
With potassium carbonate at -5℃; for 0.166667h;	96%
With potassium carbonate at 4 - 20℃; Inert atmosphere;
In toluene at 3 - 26℃; under 18.0018 Torr; Product distribution / selectivity;

methyl 4-{1-[(tert-butoxycarbonyl)amino]prop-2-yn-1-yl}benzoate

16630-52-7

3-(methylthio)butyraldehyde

tert-butyl 2-[4-(methoxycarbonyl)phenyl]-5-[2-(methylthio)propyl]-1H-pyrrole-1-carboxylate

Conditions

Conditions	Yield
Stage #1: methyl 4-{1-[(tert-butoxycarbonyl)amino]prop-2-yn-1-yl}benzoate; 3-(methylthio)butyraldehyde With bis(norbornadiene)rhodium(l)tetrafluoroborate; 1,1-dicyclohexyl-N-(dicyclohexylphosphino)-N-methylphosphinamine In acetone at 20℃; for 4h; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In acetone; acetonitrile at 20℃; for 4h; Inert atmosphere;	75%

16630-52-7

3-(methylthio)butyraldehyde

(4,4-dibromobutan-2-yl)(methyl)sulfane

Conditions

Conditions	Yield
With triphenyl phosphite; bromine; triethylamine In dichloromethane at -78 - 20℃; Schlenk technique; Inert atmosphere;	41%

5788-17-0

methyl (2E)-3-methoxy-2-propenoate

16630-52-7

3-(methylthio)butyraldehyde

852530-60-0

4-methoxy-5-(2-methyl-sulfanyl-propyl)-5H-furan-2-one

Conditions

Conditions	Yield
Stage #1: methyl (2E)-3-methoxy-2-propenoate With lithium diisopropyl amide In tetrahydrofuran at -100 - -95℃; for 0.1h; Stage #2: 3-(methylthio)butyraldehyde In tetrahydrofuran at -100 - -78℃; for 1.53333h;	30%

50-00-0

formaldehyd

16630-52-7

3-(methylthio)butyraldehyde

2-(hydroxymethyl)-2-(1-(methylthio)ethyl)propane-1,3-diol

Conditions

Conditions	Yield
Stage #1: formaldehyd With sodium hydroxide In acetonitrile at 60℃; for 0.333333h; Cannizzaro Reaction; Stage #2: 3-(methylthio)butyraldehyde In acetonitrile for 1h; Reflux;	28%

16630-52-7

3-(methylthio)butyraldehyde

143-33-9

sodium cyanide

858206-51-6

5-(2-methylsulfanyl-propyl)-imidazolidine-2,4-dione

Conditions

Conditions	Yield
With ammonium carbonate

123-75-1

pyrrolidine

16630-52-7

3-(methylthio)butyraldehyde

1-((E)-3-methylthiobut-1-enyl)pyrrolidine

Conditions

Conditions	Yield
With potassium carbonate at 10 - 20℃;
With potassium carbonate at 4 - 20℃;
With potassium carbonate at 4 - 20℃;

16630-52-7

3-(methylthio)butyraldehyde

124-40-3

dimethyl amine

N,N-dimethyl-(3-methylthiobut-1-enyl)amine

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 20℃; for 1.5h;

16630-52-7

3-(methylthio)butyraldehyde

16820-66-9

4-methyl-D,L-methionine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 4>2CO3 2: Hydrolysis View Scheme

16630-52-7

3-(methylthio)butyraldehyde

2-amino-4-methanesulfinyl-valeric acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 4>2CO3 2: Hydrolysis 3: H2O2 View Scheme

16630-52-7

3-(methylthio)butyraldehyde

70056-02-9

2-amino-4-(imino-methyl-oxo-λ6-sulfanyl)-valeric acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 4>2CO3 2: Hydrolysis 3: H2O2 4: HN3 View Scheme

16630-52-7

3-(methylthio)butyraldehyde

2-amino-4-methanesulfonyl-valeric acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 4>2CO3 2: Hydrolysis 3: H2O2 4: H2O2 View Scheme

16630-52-7

3-(methylthio)butyraldehyde

4187-87-5

1-Phenyl-2-propyn-1-ol

1360610-97-4

C14H16OS

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: bis(norbornadiene)rhodium(l)tetrafluoroborate; 1,2-bis-(diphenylphosphino)ethane / 1,2-dichloro-ethane / 1 h / 65 °C / Inert atmosphere 2: toluene-4-sulfonic acid / 1,2-dichloro-ethane / 2 h / 20 °C / Inert atmosphere View Scheme

16630-52-7

3-(methylthio)butyraldehyde

4187-87-5

1-Phenyl-2-propyn-1-ol

C14H18O2S

Conditions

Conditions	Yield
With bis(norbornadiene)rhodium(l)tetrafluoroborate; 1,2-bis-(diphenylphosphino)ethane In 1,2-dichloro-ethane at 65℃; for 1h; Inert atmosphere;

16630-52-7

3-(methylthio)butyraldehyde

1439-36-7

1-triphenylphosphoranylidene-2-propanone

1615212-09-3

(E)-6-methylsulfanylhept-3-en-2-one

Conditions

Conditions	Yield
In dichloromethane for 7h; Reflux;	5.409 g
In dichloromethane for 7h; Reflux;	5.409 g

16630-52-7

3-(methylthio)butyraldehyde

1615212-10-6

ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexanecarboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: dichloromethane / 7 h / Reflux 2.1: sodium / ethanol / 1.33 h / 20 °C / Inert atmosphere; Cooling with ice 2.2: 20 °C / Inert atmosphere; Cooling with ice View Scheme
Multi-step reaction with 2 steps 1.1: dichloromethane / 7 h / Reflux 2.1: sodium; ethanol / 1.33 h / 20 °C / Cooling with ice; Inert atmosphere 2.2: 4 h / 20 °C / Cooling with ice View Scheme

16630-52-7

3-(methylthio)butyraldehyde

108463-70-3

5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: dichloromethane / 7 h / Reflux 2.1: sodium / ethanol / 1.33 h / 20 °C / Inert atmosphere; Cooling with ice 2.2: 20 °C / Inert atmosphere; Cooling with ice 3.1: hydrogenchloride / water / 6 h / Heating View Scheme
Multi-step reaction with 3 steps 1.1: dichloromethane / 7 h / Reflux 2.1: sodium; ethanol / 1.33 h / 20 °C / Cooling with ice; Inert atmosphere 2.2: 4 h / 20 °C / Cooling with ice 3.1: hydrogenchloride / water / 6 h / Heating View Scheme

16630-52-7

3-(methylthio)butyraldehyde

946578-00-3

sulfoxaflor

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: potassium carbonate / toluene / 5 h / 10 - 20 °C / Inert atmosphere 2: acetonitrile / 15 - 20 °C / Inert atmosphere 3: ammonium acetate / acetonitrile / 0.5 h / 80 °C / Inert atmosphere 4: [bis(acetoxy)iodo]benzene / acetonitrile / 2.17 h / 10 - 30 °C 5: sodium permanganate / water; dichloromethane / 1.92 h / 13 - 20 °C View Scheme

16630-52-7

3-(methylthio)butyraldehyde

1380070-36-9

1,1,1-trifluoro-6-(methylthio)-5-(pyrrolidine-1-ylmethylene)hept-3-en-2-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / toluene / 5 h / 10 - 20 °C / Inert atmosphere 2: acetonitrile / 15 - 20 °C / Inert atmosphere View Scheme

16630-52-7

3-(methylthio)butyraldehyde

1049684-75-4, 1049684-74-3, 1046119-63-4

(1-{6-[trifluoromethyl]pyridin-3-yl}ethyl)-(methyl)-λ4-sulfanylidenecyanamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium carbonate / toluene / 5 h / 10 - 20 °C / Inert atmosphere 2: acetonitrile / 15 - 20 °C / Inert atmosphere 3: ammonium acetate / acetonitrile / 0.5 h / 80 °C / Inert atmosphere 4: [bis(acetoxy)iodo]benzene / acetonitrile / 2.17 h / 10 - 30 °C View Scheme

16630-52-7

3-(methylthio)butyraldehyde

(±)5-(1-(methylthio)ethyl)-2-trifluoromethyl pyridine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium carbonate / toluene / 5 h / 10 - 20 °C / Inert atmosphere 2: acetonitrile / 15 - 20 °C / Inert atmosphere 3: ammonium acetate / acetonitrile / 0.5 h / 80 °C / Inert atmosphere View Scheme

16630-52-7

3-(methylthio)butyraldehyde

C20H29NO5S

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: formic acid / water; methanol / 20 h / 20 °C / Inert atmosphere 2: C46H34I4O6; potassium fluoride / o-xylene / 24 h / 25 °C / Inert atmosphere View Scheme

16630-52-7

3-(methylthio)butyraldehyde

C20H29NO5S

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: formic acid / water; methanol / 20 h / 20 °C / Inert atmosphere 2: Tetraethylene glycol; potassium fluoride / o-xylene / 24 h / 25 °C / Inert atmosphere View Scheme

16630-52-7

3-(methylthio)butyraldehyde

36016-38-3

tert-Butyl N-hydroxycarbamate

873-55-2

sodium benzenesulfonate

C16H25NO5S2

Conditions

Conditions	Yield
With formic acid In methanol; water at 20℃; for 20h; Inert atmosphere;

16630-52-7

3-(methylthio)butyraldehyde

C20H21F4N3O

1-benzyl-3-(3-fluoro-5-(trifluoromethyl)phenyl)-1-(1-(3-(methylthio)butyl)piperidin-4-yl)urea

Conditions

Conditions	Yield
With phenylsilane; dibutyltin chloride In tetrahydrofuran at 20℃; for 16h;

16630-52-7

3-(methylthio)butyraldehyde

(3-(methylthio)butane-1,1-diyl)bis(dimethyl(phenyl)silane)

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triphenyl phosphite; bromine; triethylamine / dichloromethane / -78 - 20 °C / Schlenk technique; Inert atmosphere 2: copper(I) bromide dimethylsulfide complex; 4,4'-di-tert-butyl-2,2'-bipyridine; lithium tert-butoxide / tetrahydrofuran; dimethyl sulfoxide / 0 - 20 °C / Schlenk technique; Inert atmosphere View Scheme

16630-52-7Upstream product

• 74-93-1 methylthiol 
• 123-73-9 crotonaldehyde 
• 5188-07-8 sodium thiomethoxide 
• 123-73-9 trans-Crotonaldehyde 

16630-52-7Downstream Products

• 1049684-75-4 (1-{6-[trifluoromethyl]pyridin-3-yl}ethyl)-(methyl)-λ⁴-sulfanylidenecyanamide 
• 946578-00-3 sulfoxaflor 
• 108463-70-3 5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione 
• 1615212-10-6 ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexanecarboxylate 
• 1360610-97-4 C₁₄H₁₆OS 

16630-52-7Relevant articles and documents

-

Wick et al.

, p. 289,291 (1961)

-

PROCESS FOR THE ADDITION OF THIOLATES TO ?,?-UNSATURATED CARBONYL OR SULFONYL COMPOUNDS

-

Page/Page column 3, (2010/03/31)

Alkylthio substituted aldehydes, ketones, esters and sulfones are prepared by reacting α,β-unsaturated carbonyl and sulfonyl compounds with a sodium or potassium thiolate in the presence of a alkane carboxylic acid and water.

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