(3S)-3-[(tert-butyldimethylsilyl)oxy]-5-ethoxy-5-oxopentanoic acid

• ChemBase ID: 135811
• Molecular Formular: C13H26O5Si
• Molecular Mass: 290.42804
• Monoisotopic Mass: 290.15495046
• SMILES: CCOC(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: CCOC(=O)C[C@@H](O[Si](C(C)(C)C)(C)C)CC(=O)O
• InChI: InChI=1S/C13H26O5Si/c1-7-17-12(16)9-10(8-11(14)15)18-19(5,6)13(2,3)4/h10H,7-9H2,1-6H3,(H,14,15)/t10-/m0/s1
• InChIKey: DUMCZOGDSYDSBG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(tert-butyldimethylsilyl)oxy]-5-ethoxy-5-oxopentanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butyldimethylsilyl)oxy]-5-ethoxy-5-oxopentanoic acid
• Synonyms: Ethyl (S)-3-(tert-butyldimethylsiloxy)glutarate; (S)-3-(叔丁基二甲基甲硅烷氧基)戊二酸乙酯

Database IDs

• CAS Number: 957509-27-2
• MDL Number: MFCD05863994
• PubChem SID: 162230082; 24866314
• PubChem CID: 16212721

CALCULATED PROPERTIES

• Acid pKa: 4.419141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0747968
• LogD (pH = 7.4): -0.7131268
• Log P: 2.1892
• Molar Refractivity: 68.8653 cm^3
• Polarizability: 29.644396 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C13H26O5Si