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Molecule
2-Amino-2-Ethyl-1,3-Propanediol
CAS: 115-70-8 · C5H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-70-8
- Molecular Formula
- C5H13NO2
- Molecular Mass
- 119.16 g/mol
Identifiers
CAS Registry Number
115-70-8
SMILES
CCC(N)(CO)CO
InChI Key
IOAOAKDONABGPZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3
Names and Synonyms
- 2-Amino-2-Ethyl-1,3-Propanediol Synonym
- 1,3-Propanediol, 2-amino-2-ethyl- Synonym
- 2-Amino-2-ethyl-1,3-propanediol Synonym
- AEPD Synonym
- 2-Amino-2-ethylpropanediol Synonym
- 2-Ethyl-2-aminopropanediol Synonym
- 2-Ethyl-2-amino-1,3-propanediol Synonym
- NSC 8803 Synonym
- (1,1-Bis(hydroxymethyl)propyl)amine Synonym
- AEPD-VOX 1000 Synonym
- VOX 1000 Synonym
- 2-Amino-2-ethylpropan-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.16 g/mol | CAS Common Chemistry |
| 119.16399999999997 g/mol | RDKit | |
| 119.164 g/mol | RDKit | |
| Boiling Point | 152.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(N)(CO)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOAOAKDONABGPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | 2-Amino-2-ethyl-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -0.9215000000000002 | RDKit |
| -0.9215 | RDKit | |
| Molar Refractivity | 31.38099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 119.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 119.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13NO2.
