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Methyl Hexanoate
CAS: 106-70-7 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-70-7
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
Methyl Hexanoate
Hexanoic acid, methyl ester
Methyl caproate
Methyl hexanoate
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
Key Properties
Boiling Point
149.5 °C
CAS Common Chemistry
Melting Point
-71 °C
CAS Common Chemistry
Density
0.89 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 | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8858 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_hexanoate | CAS Common Chemistry |
| Boiling Point | 149.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUKZAGXMHTUAFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -71 °C | CAS Common Chemistry |
| Name | Methyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7397 | RDKit |
| Molar Refractivity | 36.157999999999994 | RDKit |
