Back to Search
Molecule
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 Mass
- 154.21 g/mol
Identifiers
CAS Registry Number
111-12-6
SMILES
CCCCCC#CC(=O)OC
InChI Key
FRLZQXRXIKQFNS-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
Names and Synonyms
- Methyl 2-Octynoate Synonym
- 2-Octynoic acid, methyl ester Synonym
- Folione Synonym
- Methyl 2-octynoate Synonym
- Vert de violette, artificial Synonym
- Methyl 2-octynate Synonym
- Methyl pentylacetylenecarboxylate Synonym
- NSC 72098 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.21 g/mol | CAS Common Chemistry |
| 154.20899999999997 g/mol | RDKit | |
| 154.209 g/mol | RDKit | |
| Canonical SMILES | O=C(C#CCCCCC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRLZQXRXIKQFNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-octynoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7431 | RDKit |
| Molar Refractivity | 43.93400000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 154.099379688 g/mol | RDKit |
| Boiling Point | 78 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 154.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O2.
