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2-Sec-Butylcyclohexanone
CAS: 14765-30-1 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14765-30-1
Molecular Formula:
C10H18O
Molecular Weight:
154.253 g/mol
Names and Synonyms:
2-Sec-Butylcyclohexanone
2-(Butan-2-yl)cyclohexan-1-one
2-Butan-2-ylcyclohexan-1-one
2-(sec-Butyl)cyclohexan-1-one
Frescomenthe
Freskomenthe
NSC 21146
2-sec-Butylcyclohexanone
2-(1-Methylpropyl)cyclohexanone
Cyclohexanone, 2-sec-butyl-
Cyclohexanone, 2-(1-methylpropyl)-
Identifiers:
SMILES:
CCC(C)C1CCCCC1=O
InChI:
InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.25 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database | |
| cas-boiling-point | 76-78 °C @ Press: 8 Torr | Legacy Database | |
| cas-canonical-smile | O=C1CCCCC1C(C)CC | Legacy Database | |
| cas-density | 0.9152 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=RQXTZKGDMNIWJF-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-sec-Butylcyclohexanone | Legacy Database | |
| LogP | 2.791800000000001 | RDKit | |
| Molecular | Molecular Weight | 154.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 46.42000000000002 | RDKit |
