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Molecule
2-Sec-Butylcyclohexanone
CAS: 14765-30-1 · C10H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14765-30-1
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
14765-30-1
SMILES
CCC(C)C1CCCCC1=O
InChI Key
RQXTZKGDMNIWJF-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
Names and Synonyms
- 2-Sec-Butylcyclohexanone Systematic Name
- Cyclohexanone, 2-(1-methylpropyl)- Synonym
- Cyclohexanone, 2-sec-butyl- Synonym
- 2-(1-Methylpropyl)cyclohexanone Synonym
- 2-sec-Butylcyclohexanone Synonym
- NSC 21146 Synonym
- Freskomenthe Synonym
- Frescomenthe Synonym
- 2-(sec-Butyl)cyclohexan-1-one Synonym
- 2-Butan-2-ylcyclohexan-1-one Synonym
- 2-(Butan-2-yl)cyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9152 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCCC1C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQXTZKGDMNIWJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-sec-Butylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.791800000000001 | RDKit |
| 2.7918 | RDKit | |
| Molar Refractivity | 46.42000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
| Boiling Point | 76-78 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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Quick conversion
MW = 154.25 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
