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Molecule
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
Identifiers
CAS Registry Number
71-23-8
SMILES
CCCO
InChI Key
BDERNNFJNOPAEC-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 60.10 g/mol | CAS Common Chemistry |
| 60.096 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8053 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 60.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 60.10 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8O.
