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Cas Database |
| Name |
3-(Methylthio)propionaldehyde |
EINECS | 221-882-5 |
| CAS No. | 3268-49-3 | Density | 0.984 g/cm3 |
| PSA | 42.37000 | LogP | 0.93840 |
| Solubility | It is readily soluble in alcohol solvents such as ethanol, propylene and glycol oil. It is insoluble in water. | Melting Point |
-68 °C |
| Formula | C4H8OS | Boiling Point | 168.2 °C at 760 mmHg |
| Molecular Weight | 104.173 | Flash Point | 61.1 °C |
| Transport Information | UN 2785 6.1/PG 3 | Appearance | colorless to amber liquid with an extremely foul and persistent odor |
| Safety | 26-36/37/39-45-37/39 | Risk Codes | 20/22-34-36/37/38-20 |
| Molecular Structure |
|
Hazard Symbols |
 Xn，  C
|
| Synonyms |
Propionaldehyde,3-(methylthio)- (6CI,7CI,8CI);3-(Methylmercapto)propionaldehyde;3-(Methylthio)propanal;3-Methylsulfanylpropionaldehyde;Methional;NSC 15874;b-(Methylmercapto)propionaldehyde;b-(Methylthio)propionaldehyde;b-(Methylthio)propionic aldehyde;3-Methylthio propionaldehyde; |
Article Data | 50 |
3-(Methylthio)propionaldehyde Synthetic route
| Conditions | Yield |
|---|---|
| With (NH4)4[CuMo6O18(OH)6]·5H2O; oxygen; sodium sulfite In water; acetonitrile at 60℃; under 760.051 Torr; for 12h; | 96% |
| With 1-methyl-1H-imidazole; [2,2]bipyridinyl; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tetrakis(acetonitrile)copper(I) trifluoromethanesulfonate In acetonitrile at 20℃; for 24h; | 25% |
| With 5H3N*5H(1+)*IMo6O24(5-); oxygen; sodium acetate In water; acetonitrile at 70℃; under 760.051 Torr; for 15h; Green chemistry; | 97 %Chromat. |
| With 1-methyl-1H-imidazole; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; C22H16BrCuF2N2O2 In acetonitrile at 20℃; for 24h; Reagent/catalyst; | 78 %Chromat. |
- 3268-49-3
3-(methylsulfenyl)propanal
| Conditions | Yield |
|---|---|
| With N,N,N’,N’-tetrabromobenzene-1,3-disulfonamide; triphenylphosphine In dichloromethane at 20℃; for 0.0166667h; | 90% |
- 74-93-1
methylthiol
- 598-54-9, 142-71-2, 4180-12-5, 24381-58-6, 66760-61-0, 66760-62-1
copper (I) acetate
- 107-02-8
acrolein
- 3268-49-3
3-(methylsulfenyl)propanal
| Conditions | Yield |
|---|---|
| With hydroquinone | 88.5% |
- 87251-88-5
Fructose-methionine Amadori intermediate
A
- 64265-26-5
2,4-Dimethyltetrahydrofuran
B
- 96-54-8
N-Methylpyrrole
C
- 109-08-0
2-Methylpyrazine
D
- 1122-62-9
2-acetylpyridine
E
- 3268-49-3
3-(methylsulfenyl)propanal
F
- 3740-59-8
3,4-dihydro-6-methyl-2H-pyran-2-one
| Conditions | Yield |
|---|---|
| at 260℃; for 0.0833333h; Thermal degradation; | A n/a B n/a C n/a D n/a E 70% F n/a |
| Conditions | Yield |
|---|---|
| at 0℃; | 41% |
| With copper diacetate | |
| With pyridine; copper diacetate |
- 54974-63-9
3-(methylthio)propionitrile
- 3268-49-3
3-(methylsulfenyl)propanal
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin(ll) chloride |
- 16630-61-8
1,1-diethoxy-3-methylsulfanyl-propane
- 3268-49-3
3-(methylsulfenyl)propanal
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water |
| Conditions | Yield |
|---|---|
| reagiert analog mit Thioessigsaeure; | |
| reagiert analog mit Thioessigsaeure; |
| Conditions | Yield |
|---|---|
| With sulfuric acid |
3-(Methylthio)propionaldehyde Chemical Properties
Molecular Structure of Methional (CAS NO.3268-49-3):
.gif)
IUPAC Name: 3-Methylsulfanylpropanal
Canonical SMILES: CSCCC=O
InChI: InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChIKey: CLUWOWRTHNNBBU-UHFFFAOYSA-N
Molecular Weight: 104.17072 [g/mol]
Molecular Formula: C4H8OS
XLogP3-AA: 0.3
H-Bond Donor: 0
H-Bond Acceptor: 1
EINECS: 221-882-5
Product Categories: sulfide Flavor; Sulfides flavors
storage temp.: 2-8 °C
Melting Point: -68 °C
Index of Refraction: 1.455
Molar Refractivity: 28.76 cm3
Molar Volume: 105.8 cm3
Surface Tension: 31.5 dyne/cm
Density: 0.984 g/cm3
Flash Point: 61.1 °C
Enthalpy of Vaporization: 40.46 kJ/mol
Boiling Point: 168.2 °C at 760 mmHg
Vapour Pressure: 1.64 mmHg at 25 °C
Sensitive Air Sensitive
Appearance: colorless to amber liquid with an extremely foul and persistent odor
Classification Code: Hormone Antagonists; Hormones, Hormone Substitutes, and Hormone Antagonists; Prostaglandin antagonists; Skin / Eye Irritant
3-(Methylthio)propionaldehyde Uses
Methional (CAS NO.3268-49-3) is used as a food additive.
3-(Methylthio)propionaldehyde Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 5400mg/m3/2H (5400mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 49(1), Pg. 85, 1984. | |
| mouse | LD50 | oral | 1620mg/kg (1620mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 49(1), Pg. 85, 1984. | |
| rabbit | LDLo | skin | 2500mg/kg (2500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: EXCITEMENT | National Technical Information Service. Vol. OTS0534366, |
| rat | LC50 | inhalation | 5820mg/m3/4H (5820mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 49(1), Pg. 85, 1984. | |
| rat | LD50 | oral | 700mg/kg (700mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: ALTERATION IN GASTRIC SECRETION | National Technical Information Service. Vol. OTS0546239, |
3-(Methylthio)propionaldehyde Consensus Reports
Reported in EPA TSCA Inventory.
3-(Methylthio)propionaldehyde Safety Profile
Safety Information of Methional (CAS NO.3268-49-3):
Hazard Codes: 
C,
Xn
Risk Statements: 20/22-34-36/37/38-20
R20/22:Harmful by inhalation and if swallowed.
R34:Causes burns.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20:Harmful by inhalation.
Safety Statements: 26-36/37/39-45-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S37/39:Wear suitable gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2785 6.1/PG 3
WGK Germany: 1
RTECS: UE2285000
F: 10-13-23
HazardClass: 6.1(b)
PackingGroup: III
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of SOx.
3-(Methylthio)propionaldehyde Standards and Recommendations
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
3-(Methylthio)propionaldehyde Specification
Methional (CAS NO.3268-49-3), its Synonyms are 3-(Methylmercapto)propionaldehyde ; 3-(Methylthio)propanal ; 3-(Methylthio)propionaldehyde ; 3-Methylmercaptopropyl aldehyde ; Methylmercaptopropionic aldehyde ; beta-(Methylmercapto)propionaldehyde ; beta-(Methylthio)propionaldehyde ; Propanal, 3-(methylthio)- ; Propionaldehyde, 3-(methylthio)- . It is slightly soluble in water and denser than water and if contact it may slightly irritate skin, eyes and mucous membranes.
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