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Molecule
1,1-Dimethylethyl 3-[2-(2-Aminoethoxy)Ethoxy]Propanoate
CAS: 756525-95-8 · C11H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 756525-95-8
- Molecular Formula
- C11H23NO4
- Molecular Mass
- 233.31 g/mol
Identifiers
CAS Registry Number
756525-95-8
SMILES
CC(C)(C)OC(=O)CCOCCOCCN
InChI Key
XIVHGTLMLORWEP-UHFFFAOYSA-N
InChI
InChI=1S/C11H23NO4/c1-11(2,3)16-10(13)4-6-14-8-9-15-7-5-12/h4-9,12H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 3-[2-(2-Aminoethoxy)Ethoxy]Propanoate Systematic Name
- Propanoic acid, 3-[2-(2-aminoethoxy)ethoxy]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3-[2-(2-aminoethoxy)ethoxy]propanoate Synonym
- tert-Butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate Synonym
- tert-Butyl 9-amino-4,7-dioxanonanoate Synonym
- Amino-PEG2-t-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.31 g/mol | CAS Common Chemistry |
| 233.3079999999999 g/mol | RDKit | |
| 233.308 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)CCOCCOCCN | CAS Common Chemistry |
| InChI | InChI=1S/C11H23NO4/c1-11(2,3)16-10(13)4-6-14-8-9-15-7-5-12/h4-9,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIVHGTLMLORWEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-[2-(2-aminoethoxy)ethoxy]propanoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.78 Ų | RDKit |
| LogP | 0.7101000000000001 | RDKit |
| 0.7101 | RDKit | |
| Molar Refractivity | 61.154400000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 233.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 233.31 g/mol. Edit any field — others recompute live.
