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Methyl caproate
CAS: 106-70-7 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-70-7
Molecular Formula:
C7H14O2
Molecular Weight:
130.18699999999998 g/mol
Names and Synonyms:
Methyl caproate
Methyl hexanoate
Methyl Hexanoate
Hexanoic acid, methyl ester
Methyl hexoate
Methyl n-hexanoate
Methyl capronate
NSC 5023
Pastell M 6
Caproic acid methyl ester
Agnique 610G
Identifiers:
SMILES:
CCCCCC(=O)OC
InChI:
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.19 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_hexanoate None | Legacy Database |
| cas-boiling-point | 149.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)CCCCC None | Legacy Database |
| cas-density | 0.8858 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NUKZAGXMHTUAFE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -71 °C None | Legacy Database |
| cas-name | Methyl hexanoate None | Legacy Database |
| wikipedia-name | Methyl hexanoate None | Legacy Database |
| LogP | 1.7397 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.157999999999994 | RDKit |
