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Molecule
Cycloheptanol
CAS: 502-41-0 · C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 502-41-0
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
502-41-0
SMILES
OC1CCCCCC1
InChI Key
QCRFMSUKWRQZEM-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2
Names and Synonyms
- Cycloheptanol Synonym
- Cycloheptanol Synonym
- Cycloheptyl alcohol Synonym
- NSC 52221 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.188 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9478 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QCRFMSUKWRQZEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | Cycloheptanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.7015 | RDKit |
| Molar Refractivity | 33.70879999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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Quick conversion
MW = 114.19 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
