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Molecule
4-Isopropylcyclohexanone
CAS: 5432-85-9 · C9H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5432-85-9
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
5432-85-9
SMILES
CC(C)C1CCC(=O)CC1
InChI Key
FPKISACHVIIMRA-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 4-Isopropylcyclohexanone Systematic Name
- Cyclohexanone, 4-(1-methylethyl)- Synonym
- Cyclohexanone, 4-isopropyl- Synonym
- 4-(1-Methylethyl)cyclohexanone Synonym
- 4-Isopropylcyclohexanone Synonym
- NSC 21125 Synonym
- 4-Isopropylcyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9175 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 214-214.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC(CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPKISACHVIIMRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isopropylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.401700000000001 | RDKit |
| 2.4017 | RDKit | |
| Molar Refractivity | 41.80300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 140.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
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 = 140.23 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
