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1-Pentanol
CAS: 71-41-0 | C5H12O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
71-41-0
Molecular Formula:
C5H12O
Molecular Weight:
88.14999999999999 g/mol
Names and Synonyms:
1-Pentanol
Common Name
NSC 5707
Synonym
Butyl carbinol
Synonym
n-Pentan-1-ol
Synonym
1-Pentyl alcohol
Synonym
n-Pentyl alcohol
Synonym
Pentanol
Synonym
n-Pentanol
Synonym
n-Butyl carbinol
Synonym
Amylol
Synonym
n-Amyl alcohol
Synonym
Amyl alcohol
Synonym
Pentyl alcohol
Synonym
1-Pentanol
Synonym
Identifiers:
SMILES:
CCCCCO
InChI:
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 88.15 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Pentanol None | Legacy Database |
| cas-boiling-point | 137.5 °C None | Legacy Database |
| cas-canonical-smile | OCCCCC None | Legacy Database |
| cas-density | 0.8146 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -79 °C None | Legacy Database |
| cas-name | 1-Pentanol None | Legacy Database |
| wikipedia-name | 1-Pentanol None | Legacy Database |
| LogP | 1.1689 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.14999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.61079999999999 | RDKit |