Back to Search
Molecule
1-Pentanol
CAS: 71-41-0 · C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71-41-0
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
71-41-0
SMILES
CCCCCO
InChI Key
AMQJEAYHLZJPGS-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Names and Synonyms
- 1-Pentanol Systematic Name
- 1-Pentanol Synonym
- Pentyl alcohol Synonym
- Amyl alcohol Synonym
- n-Amyl alcohol Synonym
- Amylol Synonym
- n-Butyl carbinol Synonym
- n-Pentanol Synonym
- Pentanol Synonym
- n-Pentyl alcohol Synonym
- 1-Pentyl alcohol Synonym
- n-Pentan-1-ol Synonym
- Butyl carbinol Synonym
- NSC 5707 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8146 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Pentanol | CAS Common Chemistry |
| Boiling Point | 137.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79 °C | CAS Common Chemistry |
| Name | 1-Pentanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1689 | RDKit |
| Molar Refractivity | 26.61079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.088815004 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
Convert
Quick conversion
MW = 88.15 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
