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| CAS No.: | 16630-52-7 |
|---|---|
| Name: | 3-(Methylthio)butanal |
| Molecular Structure: | |
|
|
|
| Formula: | C5H10OS |
| Molecular Weight: | 118.2 |
| Synonyms: | Butyraldehyde,3-(methylthio)- (6CI,8CI);3-(Methylthio)butyraldehyde;3-Methylsulfanylbutyraldehyde;b-(Methylthio)butyraldehyde;3-Methylthio butanal; |
| EINECS: | 240-678-7 |
| Density: | 0.963 g/cm3 |
| Boiling Point: | 174 °C at 760 mmHg |
| Flash Point: | 62.2 °C |
| Appearance: | COA |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 42.37000 |
| LogP: | 1.32690 |
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| 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 | Yield |
|---|---|
| With hydrogenchloride; tetrachloromethane |
| 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 | 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; |
- 16630-52-7
3-(methylthio)butyraldehyde
| 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
| 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 | 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
| 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 | Yield |
|---|---|
| With ammonium carbonate |
| Conditions | Yield |
|---|---|
| With potassium carbonate at 10 - 20℃; | |
| With potassium carbonate at 4 - 20℃; | |
| With potassium carbonate at 4 - 20℃; |
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Chemistry
Molecular Structure of 3-(Methylthio)butanal (CAS NO.16630-52-7):
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IUPAC Name: 3-Methylsulfanylbutanal
Canonical SMILES: CC(CC=O)SC
InChI: InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
InChIKey: NCBDFIPMWRKPDU-UHFFFAOYSA-N
Molecular Formula: C5H10OS
Molar mass: 118.1973 g/mol
EINECS: 240-678-7
Density: 0.963 g/cm3
vapor density: 4.1 (vs air)
Sensitive: Air Sensitive
Flash Point: 62.2 °C
Index of Refraction: 1.455
Boiling Point: 174 °C at 760 mmHg
Vapour Pressure: 1.23 mmHg at 25 °C
Appearance: Colorless to pale yellow liquid
Product Categories: sulfide Flavor; Alphabetical Listings; Flavors and Fragrances; M-N
Uses
3-(Methylthio)butanal (CAS NO.16630-52-7) is used for the production of seasonings.
Production
With piperidine or copper acetate as catalyst, 3-(Methylthio)butanal(16630-52-7) can be formed from methyl mercaptan reacting in the crotonaldehyde which has been in pre-cooling to -20 ℃ .
Safety Profile
Safety Information of 3-(Methylthio)butanal (CAS NO.16630-52-7):
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: 1989
WGK Germany: 3
Specification
3-(Methylthio)butanal (CAS NO.16630-52-7), its Synonyms are 3-(Methylthio)butyraldehyde ; Butanal, 3-(methylthio)- ; Butyraldehyde, 3-(methylthio)- ; beta-(Methylthio)butyraldehyde .