2,3-bis(butanoylsulfanyl)propyl butanoate

• ChemBase ID: 146102
• Molecular Formular: C15H26O4S2
• Molecular Mass: 334.49454
• Monoisotopic Mass: 334.12725131
• SMILES: CCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC
• Canonical SMILES: CCCC(=O)SC(CSC(=O)CCC)COC(=O)CCC
• InChI: InChI=1S/C15H26O4S2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
• InChIKey: NHBKXEKEPDILRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(butanoylsulfanyl)propyl butanoate
• IUPAC Traditional name: 2,3-bis(butanoylsulfanyl)propyl butanoate
• Synonyms: BAL tributyrate; 2,3-Dimercapto-1-propanol tributyrate; BAL 三丁酸酯; 三丁酸 2,3-二巯基-1-丙酯

Database IDs

• CAS Number: 58428-97-0
• MDL Number: MFCD00010601
• PubChem SID: 162240301; 24857046
• PubChem CID: 194061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.769389
• LogD (pH = 7.4): 3.769389
• Log P: 3.769389
• Molar Refractivity: 88.6795 cm^3
• Polarizability: 35.492977 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-160 °C/0.15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.083 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 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
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH2CO2CH2CH(SCOCH2CH2CH3)CH2SCOCH2CH2CH3

DETAILS

Sigma Aldrich - 282413

Packaging
1 g in glass bottle