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

• ChemBase ID: 152770
• Molecular Formular: C13H27NO5
• Molecular Mass: 277.35718
• Monoisotopic Mass: 277.18892297
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCN
• Canonical SMILES: NCCOCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H27NO5/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14/h4-11,14H2,1-3H3
• InChIKey: CWFSAZJIJBTKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}propanoate
• IUPAC Traditional name: tert-butyl 3-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}propanoate
• Synonyms: tert-Butyl 3-[2-(2-(2-aminoethoxy)ethoxy)ethoxy]propionate; tert-Butyl 12-amino-4,7,10-trioxadodecanoate; 3-[2-(2-(2-氨基乙氧基)乙氧基)乙氧基]丙酸叔丁酯; 12-氨基-4,7,10-三氧杂十二烷酸叔丁酯

Database IDs

• CAS Number: 252881-74-6
• MDL Number: MFCD06201017
• PubChem SID: 162246913; 24888076
• PubChem CID: 16218573

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8346395
• LogD (pH = 7.4): -1.8589514
• Log P: 0.14846435
• Molar Refractivity: 72.408 cm^3
• Polarizability: 29.085001 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 169 °C; 336.2 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: ≥80% (T)
• Grade: technical
• Empirical Formula (Hill Notation): C13H27NO5

DETAILS

Sigma Aldrich - 83060

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