tert-butyl 3-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}propanoate

• ChemBase ID: 152189
• Molecular Formular: C13H26O6
• Molecular Mass: 278.34194
• Monoisotopic Mass: 278.17293855
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26O6/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14/h14H,4-11H2,1-3H3
• InChIKey: KSXVEOLRERRELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}propanoate
• IUPAC Traditional name: tert-butyl 3-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}propanoate
• Synonyms: tert-Butyl 3-[2-(2-(2-hydroxyethoxy)ethoxy)ethoxy]propionate; tert-Butyl triethylene glycol-O-propionate; tert-Butyl 12-hydroxy-4,7,10-trioxadodecanoate; 3-[2-(2-(2-羟基乙氧基)乙氧基)乙氧基]丙酸叔丁酯; 三乙二醇-O-丙酸叔丁酯; 12-羟基-4,7,10-三氧杂十二酸叔丁酯

Database IDs

• CAS Number: 186020-66-6
• MDL Number: MFCD03791106
• Beilstein Number: 7638988
• PubChem SID: 162246334; 24888077
• PubChem CID: 3625858

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25534615
• LogD (pH = 7.4): 0.25534615
• Log P: 0.25534615
• Molar Refractivity: 70.7505 cm^3
• Polarizability: 28.218435 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.052 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.446

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C13H26O6

DETAILS

Sigma Aldrich - 83062

Other Notes
Intermediate in the synthesis of a spacer for combinatorial chemistry1
Packaging
1, 5 g in glass bottle