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5-Amino-1-Pentanol
CAS: 2508-29-4 | C5H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2508-29-4
Molecular Formula:
C5H13NO
Molecular Mass:
103.17 g/mol
Names and Synonyms:
5-Amino-1-Pentanol
1-Pentanol, 5-amino-
5-Amino-1-pentanol
5-Aminopentanol
5-Hydroxypentylamine
1-Amino-5-pentanol
Pentanolamine
5-Hydroxy-1-pentanamine
1-Amino-5-hydroxypentane
Identifiers:
SMILES:
NCCCCCO
InChI:
InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2
Key Properties
Boiling Point
221.5 °C
CAS Common Chemistry
Melting Point
38.5 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.17 g/mol | CAS Common Chemistry |
| 103.16499999999999 g/mol | RDKit | |
| 103.099714036 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9488 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 221.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQGKDMHENBFVRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38.5 °C | CAS Common Chemistry |
| Name | 5-Amino-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.10769999999999996 | RDKit |
| Molar Refractivity | 29.99119999999999 | RDKit |
