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Name	3-(Methylthio)butanal	EINECS	240-678-7
CAS No.	16630-52-7	Density	0.963 g/cm³
PSA	42.37000	LogP	1.32690
Solubility	N/A	Melting Point	N/A
Formula	C₅H₁₀OS	Boiling Point	174 °C at 760 mmHg
Molecular Weight	118.2	Flash Point	62.2 °C
Transport Information	N/A	Appearance	COA
Safety	26-36	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Butyraldehyde,3-(methylthio)- (6CI,8CI);3-(Methylthio)butyraldehyde;3-Methylsulfanylbutyraldehyde;b-(Methylthio)butyraldehyde;3-Methylthio butanal;

3-(Methylthio)butanal Synthetic 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℃;

3-(Methylthio)butanal Chemical Properties

Molecular Structure of 3-(Methylthio)butanal (CAS NO.16630-52-7):

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

3-(Methylthio)butanal Uses

3-(Methylthio)butanal (CAS NO.16630-52-7) is used for the production of seasonings.

3-(Methylthio)butanal 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 ℃ .

3-(Methylthio)butanal Safety Profile

Safety Information of 3-(Methylthio)butanal (CAS NO.16630-52-7):
Hazard Codes: Irritant 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

3-(Methylthio)butanal Specification

3-(Methylthio)butanal (CAS NO.16630-52-7), its Synonyms are 3-(Methylthio)butyraldehyde ; Butanal, 3-(methylthio)- ; Butyraldehyde, 3-(methylthio)- ; beta-(Methylthio)butyraldehyde .

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