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Molecule
1-Cyclopentylethanol
CAS: 52829-98-8 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52829-98-8
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
52829-98-8
SMILES
CC(O)C1CCCC1
InChI Key
WPCMSUSLCWXTKB-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-6(8)7-4-2-3-5-7/h6-8H,2-5H2,1H3
Names and Synonyms
- 1-Cyclopentylethanol Synonym
- Cyclopentanemethanol, α-methyl- Synonym
- α-Methylcyclopentanemethanol Synonym
- 1-Cyclopentylethanol Synonym
- NSC 9473 Synonym
- 1-Cyclopentylethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18800000000002 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9180 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC(C)C1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-6(8)7-4-2-3-5-7/h6-8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPCMSUSLCWXTKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclopentylethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.5574 | RDKit |
| Molar Refractivity | 33.63879999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.104465068 g/mol | RDKit |
| Boiling Point | 96.5-97 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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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0 ppm
| 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.
External Resources
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MW = 114.19 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
