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Molecule
Alaninol
CAS: 6168-72-5 · C3H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6168-72-5
- Molecular Formula
- C3H9NO
- Molecular Mass
- 75.11 g/mol
Identifiers
CAS Registry Number
6168-72-5
SMILES
CC(N)CO
InChI Key
BKMMTJMQCTUHRP-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3
Names and Synonyms
- Alaninol Synonym
- 1-Propanol, 2-amino- Synonym
- 1-Propanol, 2-amino-, DL- Synonym
- 1-Propanol, 2-amino-, (±)- Synonym
- 2-Amino-1-propanol Synonym
- dl-2-Aminopropanol Synonym
- DL-2-Amino-1-propanol Synonym
- DL-Alaninol Synonym
- (±)-2-Amino-1-propanol Synonym
- dl-Alaninol Synonym
- dl-2-Amino-1-propanol Synonym
- (±)-2-Aminopropanol Synonym
- Alaninol Synonym
- 2-Aminopropanol Synonym
- β-Propanolamine Synonym
- 1-Methyl-2-hydroxyethylamine Synonym
- 2-Amino-2-methylethanol Synonym
- 1-Hydroxy-2-aminopropane Synonym
- 2-Hydroxy-1-methylethylamine Synonym
- β-Aminopropanol Synonym
- 2-Amino-1-hydroxypropane Synonym
- Propanolamine Synonym
- (RS)-2-Amino-1-propanol Synonym
- (±)-Alaninol Synonym
- NSC 1360 Synonym
- [1-(Hydroxymethyl)ethyl]amine Synonym
- 1-Hydroxypropan-2-amine Synonym
- 1-Hydroxyprop-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.11 g/mol | CAS Common Chemistry |
| 75.11099999999999 g/mol | RDKit | |
| 75.111 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alaninol | CAS Common Chemistry |
| Boiling Point | 174.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKMMTJMQCTUHRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | DL-2-Amino-1-propanol | CAS Common Chemistry |
| Alaninol | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | -0.6741000000000001 | RDKit |
| -0.6741 | RDKit | |
| Molar Refractivity | 20.735200000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 75.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 75.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H9NO.
