3-(methylsulfanyl)propanal

• ChemBase ID: 104307
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: CSCCC=O
• Canonical SMILES: CSCCC=O
• InChI: InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
• InChIKey: CLUWOWRTHNNBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)propanal
• IUPAC Traditional name: methional
• Synonyms: NSC 15874; 3-(Methylmercapto)propionaldehyde; Methional; 3-(Methylthio)propionaldehyde; 3-[Methylthio]propionaldehyde; METHIONAL; 3-(甲基硫代)丙醛; 3-(甲基巯基)丙醛; 甲硫基丙醛; 3-(甲硫基)丙醛

Database IDs

• CAS Number: 3268-49-3
• EC Number: 221-882-5
• MDL Number: MFCD00007022
• Beilstein Number: 1739289
• PubChem SID: 24901307; 24856764; 162091065
• PubChem CID: 18635
• FEMA ID: 2747
• Council of Europe Number: 125
• Flavis Number: 12.001

CALCULATED PROPERTIES

• Acid pKa: 16.452175
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6761813
• LogD (pH = 7.4): 0.6761813
• Log P: 0.6761813
• Molar Refractivity: 28.7995 cm^3
• Polarizability: 11.231514 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -58°C; -68 °C
• Boiling Point: 165.8 °C at 1013 hPa; 165-166 °C(lit.); 165-166°C
• Flash Point: 165.2 °F; 63 °C (closed cup and DIN 51758); 64°C(147°F); 74 °C
• Density: 1.039 g/cm^3 at 20 °C; 1.043 g/mL at 25 °C(lit.); 1.052
• Refractive Index: 1.4840; n20/D 1.483(lit.)
• Vapor Pressure: 1 hPa at 27 °C; 760 mmHg ( 165 °C)
• Vapor Density: >1 (vs air)
• Organoleptic: beef; cheese; creamy; oily; nutty; fruity; meaty; peanut; alliaceous (onion, garlic); fishy; vegetable

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive
• RTECS: UE2285000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2785; UN2785
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 20/21/22-36/37/38-43; 20/22-34; R:22-36/37/38
• Safety Statements: 24-26-36/37; 26-36/37/39-45; S:25-26-36/37/39
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 152
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H331; H311-H331-H302-H315-H319-H317-H335-H227
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2785 6.1/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3SCH2CH2CHO

DETAILS

MP Biomedicals - 02155391

(3-[Methylthio]propionaldehyde) Liquid

Sigma Aldrich - W274704

Biochem/physiol Actions
Odor at 0.1%
Taste at 5 ppb-5 ppm
Other Notes
Natural occurrence: Asparagus, baked potato, beans, beer, cheddar cheese, cooked chicken, macadamia nut, peanuts and potato chips.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 25 kg in comp drum
Application
Reactant involved in:
• Homolytic cross-coupling reactions1
• Oxidative coupling and chemoselective oxidation2
• Intermolecular alkyne hydroacylation reactions3,4
• Oxidation of sulfides to sulfoxides5,6

Sigma Aldrich - 277460

Packaging
5, 25 mL in glass bottle
Application
Reactant involved in:
• Homolytic cross-coupling reactions1
• Oxidative coupling and chemoselective oxidation2
• Intermolecular alkyne hydroacylation reactions3,4
• Oxidation of sulfides to sulfoxides5,6