butyl 3-sulfanylpropanoate

• ChemBase ID: 150464
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: CCCCOC(=O)CCS
• Canonical SMILES: CCCCOC(=O)CCS
• InChI: InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3
• InChIKey: MGFFVSDRCRVHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-sulfanylpropanoate
• IUPAC Traditional name: butyl 3-sulfanylpropanoate
• Synonyms: Butyl 3-mercaptopropionate; 3-巯基丙酸丁酯

Database IDs

• CAS Number: 16215-21-7
• EC Number: 240-343-5
• MDL Number: MFCD00083561
• PubChem SID: 24863817; 162244625
• PubChem CID: 85335

CALCULATED PROPERTIES

• Acid pKa: 10.111909
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9175715
• LogD (pH = 7.4): 1.9167998
• Log P: 1.9175814
• Molar Refractivity: 43.7166 cm^3
• Polarizability: 17.449642 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101 °C/12 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: HSCH2CH2CO2(CH2)3CH3

DETAILS

Sigma Aldrich - 381454

Application
Used as a reactant for thiol-yne photopolymerizations to form highly-cross-linked networks.1
Packaging
100, 500 mL in glass bottle