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Molecule
3-[(2-Ethylhexyl)Oxy]-1-Propanamine
CAS: 5397-31-9 · C11H25NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5397-31-9
- Molecular Formula
- C11H25NO
- Molecular Mass
- 187.33 g/mol
Identifiers
CAS Registry Number
5397-31-9
SMILES
CCCCC(CC)COCCCN
InChI Key
DVFGEIYOLIFSRX-UHFFFAOYSA-N
InChI
InChI=1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3
Names and Synonyms
- 3-[(2-Ethylhexyl)Oxy]-1-Propanamine Synonym
- 1-Propanamine, 3-[(2-ethylhexyl)oxy]- Synonym
- Propylamine, 3-[(2-ethylhexyl)oxy]- Synonym
- 3-[(2-Ethylhexyl)oxy]-1-propanamine Synonym
- 2-Ethylhexyl 3-aminopropyl ether Synonym
- 3-(2-Ethylhexoxy)propylamine Synonym
- 3-(2-Ethylhexyloxy)propylamine Synonym
- 3-(2-Ethylhexyloxy)-1-propanamine Synonym
- 3-Aminopropyl 2-ethylhexyl ether Synonym
- PA 12EH Synonym
- NSC 1078 Synonym
- Tomamine PA 12EH Synonym
- 2-Ethylhexyloxypropylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.33 g/mol | CAS Common Chemistry |
| 187.32699999999994 g/mol | RDKit | |
| 187.327 g/mol | RDKit | |
| Canonical SMILES | O(CCCN)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVFGEIYOLIFSRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(2-Ethylhexyl)oxy]-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.5682 | RDKit |
| Molar Refractivity | 57.79640000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 187.19361442 g/mol | RDKit |
| Boiling Point | 74-77 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 187.33 g/mol. Edit any field — others recompute live.
