1-hydroxy-3,6,9,12-tetraoxa-24-thiahexacosan-25-one

• ChemBase ID: 140724
• Molecular Formular: C21H42O6S
• Molecular Mass: 422.61958
• Monoisotopic Mass: 422.27021006
• SMILES: CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCCCCCCCCCCSC(=O)C
• InChI: InChI=1S/C21H42O6S/c1-21(23)28-20-10-8-6-4-2-3-5-7-9-12-24-14-16-26-18-19-27-17-15-25-13-11-22/h22H,2-20H2,1H3
• InChIKey: YIUDKVMGCQIRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3,6,9,12-tetraoxa-24-thiahexacosan-25-one
• IUPAC Traditional name: 1-hydroxy-3,6,9,12-tetraoxa-24-thiahexacosan-25-one
• Synonyms: [1-(Methylcarbonylthio)undec-11-yl]tetra(ethylene glycol); [11-(Methylcarbonylthio)undecyl]tetra(ethylene glycol); [1-(甲基羰基硫基)十一-11-基]四(乙二醇); [11-(甲基羰基硫基)十一烷基]四(乙二醇)

Database IDs

• CAS Number: 130727-51-4
• MDL Number: MFCD08705308
• PubChem SID: 162234964; 24885203
• PubChem CID: 16218281

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3846989
• LogD (pH = 7.4): 3.3846989
• Log P: 3.3846989
• Molar Refractivity: 115.941 cm^3
• Polarizability: 45.989395 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.015 g/mL at 25 °C
• Refractive Index: n20/D 1.477

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Linear Formula: CH3C(O)S(CH2)11(OCH2CH2)4OH

DETAILS

Sigma Aldrich - 674176

Packaging
250 mg in glass bottle