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Cyclohexyl Isovalerate
CAS: 7774-44-9 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7774-44-9
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
Cyclohexyl Isovalerate
Butanoic acid, 3-methyl-, cyclohexyl ester
Isovaleric acid, cyclohexyl ester
Cyclohexyl isovalerate
Cyclohexyl 3-methylbutanoate
NSC 147480
Identifiers:
SMILES:
CC(C)CC(=O)OC1CCCCC1
InChI:
InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
Key Properties
Boiling Point
240-241 °C @ Press: 760 Torr
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.2789999999999 g/mol | RDKit | |
| 184.14632988 g/mol | RDKit | |
| Boiling Point | 240-241 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CCCCC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQPOKBBCNZIWFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.908400000000001 | RDKit |
| Molar Refractivity | 52.420000000000044 | RDKit |
