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Propan-1-Ol
CAS: 71-23-8 | C3H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71-23-8
Molecular Formula:
C3H8O
Molecular Weight:
60.096 g/mol
Names and Synonyms:
Propan-1-Ol
Synonym
1-Propanol
Synonym
Propyl alcohol
Synonym
Ethylcarbinol
Synonym
Optal
Synonym
Osmosol extra
Synonym
Propanol
Synonym
n-Propanol
Synonym
n-Propyl alcohol
Synonym
1-Hydroxypropane
Synonym
NSC 30300
Synonym
Identifiers:
SMILES:
CCCO
InChI:
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 60.096 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 60.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3887 | RDKit |
| molecular_mass | 60.10 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propan-1-ol None | Legacy Database |
| cas-boiling-point | 97.2 °C None | Legacy Database |
| cas-canonical-smile | OCCC None | Legacy Database |
| cas-density | 0.8053 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -127 °C None | Legacy Database |
| cas-name | 1-Propanol None | Legacy Database |
| wikipedia-name | Propan-1-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.376800000000003 | RDKit |