methanesulfinylmethane 1,4-dimethyl butanedioate 1,5-dimethyl pentanedioate

• ChemBase ID: 138795
• Molecular Formular: C15H28O9S
• Molecular Mass: 384.44242
• Monoisotopic Mass: 384.14540348
• SMILES: COC(=O)CCCC(=O)OC.COC(=O)CCC(=O)OC.CS(=O)C
• Canonical SMILES: CS(=O)C.COC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC
• InChI: InChI=1S/C7H12O4.C6H10O4.C2H6OS/c1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2;1-4(2)3/h3-5H2,1-2H3;3-4H2,1-2H3;1-2H3
• InChIKey: TXTAYTKSDFXEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanesulfinylmethane 1,4-dimethyl butanedioate 1,5-dimethyl pentanedioate
• IUPAC Traditional name: dimethyl sulfoxide dimethyl succinate methyl glutarate
• Synonyms: Paint Stripping Formulation B; 剥漆剂 B

Database IDs

• PubChem SID: 162233046
• PubChem CID: 71310182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33787382
• LogD (pH = 7.4): 0.33787382
• Log P: 0.33787382
• Molar Refractivity: 37.6762 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.)
• Boiling Point: 210-235 °C
• Flash Point: 103 °C; 217.4 °F
• Density: 1.081 g/mL at 25 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Compostion: DBE; DMSO
• Description: DBE-2/DMSO