propyl 3-sulfanylpropanoate

• ChemBase ID: 303940
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: CCCOC(=O)CCS
• Canonical SMILES: CCCOC(=O)CCS
• InChI: InChI=1S/C6H12O2S/c1-2-4-8-6(7)3-5-9/h9H,2-5H2,1H3
• InChIKey: RIMHDIYZJQVNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 3-sulfanylpropanoate
• IUPAC Traditional name: propyl 3-sulfanylpropanoate
• Synonyms: 3-Mercaptopropionic acid n-propyl ester; n-Propyl 3-mercaptopropionate; 3- 巯基丙酸正丙酯

Database IDs

• CAS Number: 165804-07-9
• MDL Number: MFCD00039938

CALCULATED PROPERTIES

• Acid pKa: 10.111909
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4730029
• LogD (pH = 7.4): 1.4722311
• Log P: 1.4730128
• Molar Refractivity: 39.1156 cm^3
• Polarizability: 15.613503 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C/12mm
• Refractive Index: 1.5150

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 20/22
• Safety Statements: 23-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P280F

Product Information

• Purity: 99%