3-(methanesulfonyloxy)-2,2-dimethylpropyl methanesulfonate

• ChemBase ID: 139853
• Molecular Formular: C7H16O6S2
• Molecular Mass: 260.32834
• Monoisotopic Mass: 260.03883023
• SMILES: CC(C)(COS(=O)(=O)C)COS(=O)(=O)C
• Canonical SMILES: CC(COS(=O)(=O)C)(COS(=O)(=O)C)C
• InChI: InChI=1S/C7H16O6S2/c1-7(2,5-12-14(3,8)9)6-13-15(4,10)11/h5-6H2,1-4H3
• InChIKey: MBBDNGMNEVIICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonyloxy)-2,2-dimethylpropyl methanesulfonate
• IUPAC Traditional name: 3-(methanesulfonyloxy)-2,2-dimethylpropyl methanesulfonate
• Synonyms: 2,2-Dimethyl-1,3-propanediol dimethylsulfate; Neopentyl glycol dimethylsulfate; 新戊二醇二甲基硫酸酯

Database IDs

• CAS Number: 53555-41-2
• MDL Number: MFCD00966324
• PubChem SID: 162234101; 24884581
• PubChem CID: 299203

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30471575
• LogD (pH = 7.4): -0.30471575
• Log P: -0.30471575
• Molar Refractivity: 53.6833 cm^3
• Polarizability: 23.586454 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-74 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H16O6S2

DETAILS

Sigma Aldrich - 662267

Packaging
1, 5 g in glass bottle