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Isopropyl Hexanoate
CAS: 2311-46-8 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2311-46-8
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
Isopropyl Hexanoate
Hexanoic acid, 1-methylethyl ester
Hexanoic acid, isopropyl ester
Isopropyl hexanoate
Isopropyl caproate
Isopropyl n-hexanoate
Isopropyl capronate
1-Methylethyl hexanoate
Identifiers:
SMILES:
CCCCCC(=O)OC(C)C
InChI:
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
Key Properties
Boiling Point
168 °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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Boiling Point | 168 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSHDAORXSNJOBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.518300000000001 | RDKit |
| Molar Refractivity | 45.37000000000002 | RDKit |
