3-[(2H3)methylsulfanyl]propanal

• ChemBase ID: 136549
• 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-[(^2H₃)methylsulfanyl]propanal
• IUPAC Traditional name: 3-[(^2H₃)methylsulfanyl]propanal
• Synonyms: 3-(Methyl-d3-mercapto)propionaldehyde; 3-(Methyl-d3-thio)propionaldehyde; β-(Methylthio)propionic Aldehyde-d3; β-(Methylmercapto)propionaldehyde-d3; Methional-d3; NSC 15874-d3; 3-Methyl-d3-thiopropanal

Database IDs

• CAS Number: 136430-27-8
• MDL Number: MFCD19704772
• PubChem SID: 162230819
• PubChem CID: 45039908

CALCULATED PROPERTIES

• Acid pKa: 14.222176
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6761813
• LogD (pH = 7.4): 0.67618126
• Log P: 0.6761813
• Molar Refractivity: 28.7995 cm^3
• Polarizability: 11.225625 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale Yellow Liquid
• Boiling Point: 165-166 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.073 g/mL at 25 °C(lit.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 107.13 by atom % calculation
• Linear Formula: CD3SCH2CH2CHO

DETAILS

Sigma Aldrich - 733717

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M330772

Used as an analytical standard for the quanitiative determination of 2-Furfurylthiol.

REFERENCES

• Sen, A. and Grosch, W.: Z. lebensm Unters Forsch, 192, 541 (1991)