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Methyl 2-Octynoate
CAS: 111-12-6 | C9H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-12-6
Molecular Formula:
C9H14O2
Molecular Weight:
154.20899999999997 g/mol
Names and Synonyms:
Methyl 2-Octynoate
2-Octynoic acid, methyl ester
Folione
Methyl 2-octynoate
Vert de violette, artificial
Methyl 2-octynate
Methyl pentylacetylenecarboxylate
NSC 72098
Identifiers:
SMILES:
CCCCCC#CC(=O)OC
InChI:
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.21 g/mol | Legacy Database |
| cas-boiling-point | 78 °C @ Press: 4 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C#CCCCCC)OC | Legacy Database | |
| cas-inchi | InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=FRLZQXRXIKQFNS-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Methyl 2-octynoate | Legacy Database | |
| LogP | 1.7431 | RDKit | |
| Molecular | Molecular Weight | 154.20899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.099379688 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 43.93400000000002 | RDKit |
