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Molecule
3-Amino-1,2-Propanediol
CAS: 616-30-8 · C3H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-30-8
- Molecular Formula
- C3H9NO2
- Molecular Mass
- 91.11 g/mol
Identifiers
CAS Registry Number
616-30-8
SMILES
NCC(O)CO
InChI Key
KQIGMPWTAHJUMN-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
Names and Synonyms
- 3-Amino-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-amino- Synonym
- 3-Amino-1,2-propanediol Synonym
- 2,3-Dihydroxypropylamine Synonym
- 1-Amino-2,3-propanediol Synonym
- 1-Aminoglycerol Synonym
- 1-Amino-2,3-dihydroxypropane Synonym
- 3-Amino-2-hydroxy-1-propanol Synonym
- 3-Amino-1,2-dihydroxypropane Synonym
- Isoserinol Synonym
- (RS)-3-Amino-1,2-propanediol Synonym
- (±)-3-Amino-1,2-propanediol Synonym
- (±)-3-Amino-1,2-dihydroxypropane Synonym
- 2,3-Dihydroxypropanamine Synonym
- NSC 67381 Synonym
- 1,2-Dihydroxy-3-aminopropane Synonym
- 3-Amino-2-hydroxypropanol Synonym
- 2,3-Dihydroxypropan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 91.11 g/mol | CAS Common Chemistry |
| Boiling Point | 95-98 °C @ Press: 3 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-57 °C | CAS Common Chemistry |
| Name | 3-Amino-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -1.7017 | RDKit |
| Molar Refractivity | 22.146999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 91.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 91.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H9NO2.
