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Cyclobutanol
CAS: 2919-23-5 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2919-23-5
Molecular Formula:
C4H8O
Molecular Weight:
72.107 g/mol
Names and Synonyms:
Cyclobutanol
Synonym
Cyclobutanol
Synonym
Cyclobutyl hydroxide
Synonym
Hydroxycyclobutane
Synonym
Cyclobutyl alcohol
Synonym
Identifiers:
SMILES:
OC1CCC1
InChI:
InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 0.5312 | RDKit |
| molecular_mass | 72.11 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyclobutanol None | Legacy Database |
| cas-boiling-point | 124 °C None | Legacy Database |
| cas-canonical-smile | OC1CCC1 None | Legacy Database |
| cas-density | 0.8995 g/cm3 @ Temp: 17.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KTHXBEHDVMTNOH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 262-263 °C None | Legacy Database |
| cas-name | Cyclobutanol None | Legacy Database |
| wikipedia-name | Cyclobutanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.857799999999997 | RDKit |