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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 Mass:
60.10 g/mol
Names and Synonyms:
Propan-1-Ol
1-Propanol
Propyl alcohol
Ethylcarbinol
Optal
Osmosol extra
Propanol
n-Propanol
n-Propyl alcohol
1-Hydroxypropane
NSC 30300
Identifiers:
SMILES:
CCCO
InChI:
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
97.2 °C
CAS Common Chemistry
Melting Point
-127 °C
CAS Common Chemistry
Density
0.81 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 | 60.10 g/mol | CAS Common Chemistry |
| 60.096 g/mol | RDKit | |
| 60.057514876 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8053 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propan-1-ol | CAS Common Chemistry |
| Boiling Point | 97.2 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -127 °C | CAS Common Chemistry |
| Name | 1-Propanol | CAS Common Chemistry |
| Propan-1-ol | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.3887 | RDKit |
| Molar Refractivity | 17.376800000000003 | RDKit |
