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Ethyl Hexanoate
CAS: 123-66-0 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-66-0
Molecular Formula:
C8H16O2
Molecular Mass:
144.21 g/mol
Names and Synonyms:
Ethyl Hexanoate
Hexanoic acid, ethyl ester
Ethyl caproate
Ethyl hexanoate
Caproic acid ethyl ester
Ethyl capronate
NSC 8882
Identifiers:
SMILES:
CCCCCC(=O)OCC
InChI:
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
Key Properties
Boiling Point
167 °C
CAS Common Chemistry
Melting Point
-67 °C
CAS Common Chemistry
Density
0.87 g/cm³
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 | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8733 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_hexanoate | CAS Common Chemistry |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHZIWNPUGXLXDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -67 °C | CAS Common Chemistry |
| Name | Ethyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1298000000000004 | RDKit |
| Molar Refractivity | 40.775000000000006 | RDKit |
