Back to Search
Cyclopentanemethanol
CAS: 3637-61-4 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3637-61-4
Molecular Formula:
C6H12O
Molecular Weight:
100.16100000000002 g/mol
Names and Synonyms:
Cyclopentanemethanol
Cyclopentanemethan-1-ol
NSC 102763
Cyclopentylcarbinol
(Hydroxymethyl)cyclopentane
Cyclopentylmethyl alcohol
Cyclopentylmethanol
Cyclopentanemethanol
Identifiers:
SMILES:
OCC1CCCC1
InChI:
InChI=1S/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.16100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.1689 | RDKit |
| molecular_mass | 100.16 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 163 °C None | Legacy Database |
| cas-canonical-smile | OCC1CCCC1 None | Legacy Database |
| cas-density | 0.9260 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ISQVBYGGNVVVHB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 121-123 °C @ Solvent: Hexane None | Legacy Database |
| cas-name | Cyclopentanemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.043799999999983 | RDKit |
