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Molecule
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 Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
3637-61-4
SMILES
OCC1CCCC1
InChI Key
ISQVBYGGNVVVHB-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2
Names and Synonyms
- Cyclopentanemethanol Common Name
- Cyclopentanemethanol Synonym
- Cyclopentylmethanol Synonym
- Cyclopentylmethyl alcohol Synonym
- (Hydroxymethyl)cyclopentane Synonym
- Cyclopentylcarbinol Synonym
- NSC 102763 Synonym
- Cyclopentanemethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.16100000000002 g/mol | RDKit | |
| 100.161 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9260 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISQVBYGGNVVVHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Cyclopentanemethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.1689 | RDKit |
| Molar Refractivity | 29.043799999999983 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.088815004 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
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Quick conversion
MW = 100.16 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
