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Molecule
4-(1,1-Dimethylpropyl)Cyclohexanol
CAS: 5349-51-9 · C11H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5349-51-9
- Molecular Formula
- C11H22O
- Molecular Mass
- 170.30 g/mol
Identifiers
CAS Registry Number
5349-51-9
SMILES
CCC(C)(C)C1CCC(O)CC1
InChI Key
VDQZABQVXYELSI-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3
Names and Synonyms
- 4-(1,1-Dimethylpropyl)Cyclohexanol Synonym
- Cyclohexanol, 4-(1,1-dimethylpropyl)- Synonym
- Cyclohexanol, 4-tert-pentyl- Synonym
- 4-(1,1-Dimethylpropyl)cyclohexanol Synonym
- NSC 1246 Synonym
- NSC 21165 Synonym
- 4-tert-Amylcyclohexanol Synonym
- 4-(tert-Pentyl)cyclohexan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.30 g/mol | CAS Common Chemistry |
| 170.29599999999996 g/mol | RDKit | |
| 170.296 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9034 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC1CCC(CC1)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDQZABQVXYELSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-25 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylpropyl)cyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.973700000000002 | RDKit |
| 2.9737 | RDKit | |
| Molar Refractivity | 52.036800000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 170.167065324 g/mol | RDKit |
| Boiling Point | 154-155 °C @ 10 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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| 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 = 170.30 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O.
