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Methyl Octanoate
CAS: 111-11-5 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-11-5
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
Methyl Octanoate
Octanoic acid, methyl ester
Methyl caprylate
Methyl octanoate
Uniphat A 20
Methyl n-octanoate
Caprylic acid methyl ester
Pastell M 08
Witconol 1095
Witconol 2309
Radia 7984
NSC 3710
Pastell M 8
Agnique ME 890
Identifiers:
SMILES:
CCCCCCCC(=O)OC
InChI:
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
Key Properties
Boiling Point
192.9 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
0.88 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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8775 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 192.9 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGHZJRVDZXSNKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | Methyl octanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5199000000000007 | RDKit |
| Molar Refractivity | 45.39200000000002 | RDKit |
