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Cyclobutanemethanol
CAS: 4415-82-1 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4415-82-1
Molecular Formula:
C5H10O
Molecular Mass:
86.13 g/mol
Names and Synonyms:
Cyclobutanemethanol
Cyclobutanemethanol
Cyclobutylmethanol
Cyclobutylmethyl alcohol
Cyclobutylcarbinol
(Hydroxymethyl)cyclobutane
Identifiers:
SMILES:
OCC1CCC1
InChI:
InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2
Key Properties
Boiling Point
142-142.5 °C @ Press: 750 Torr
CAS Common Chemistry
Melting Point
68.5 °C
CAS Common Chemistry
Density
0.91 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 | 86.13 g/mol | CAS Common Chemistry |
| 86.13400000000001 g/mol | RDKit | |
| 86.07316494 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9129 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142-142.5 °C @ Press: 750 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WPOPOPFNZYPKAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68.5 °C | CAS Common Chemistry |
| Name | Cyclobutanemethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.7787999999999999 | RDKit |
| Molar Refractivity | 24.42679999999999 | RDKit |
