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Methyl 2-Nonynoate
CAS: 111-80-8 | C10H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-80-8
Molecular Formula:
C10H16O2
Molecular Mass:
168.24 g/mol
Names and Synonyms:
Methyl 2-Nonynoate
2-Nonynoic acid, methyl ester
Methyl 2-nonynoate
NSC 72102
Methyl octine carbonate
Identifiers:
SMILES:
CCCCCCC#CC(=O)OC
InChI:
InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.236 g/mol | RDKit | |
| 168.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(C#CCCCCCC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTLJTUMJJWVCTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-nonynoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1332000000000004 | RDKit |
| Molar Refractivity | 48.55100000000003 | RDKit |
