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Molecule
2-Octynoic Acid
CAS: 5663-96-7 · C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5663-96-7
- Molecular Formula
- C8H12O2
- Molecular Mass
- 140.18 g/mol
Identifiers
CAS Registry Number
5663-96-7
SMILES
CCCCCC#CC(=O)O
InChI Key
BQDKCWCMDBMLEH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
Names and Synonyms
- 2-Octynoic Acid Systematic Name
- 2-Octynoic acid Synonym
- 2-Octyn-1-oic acid Synonym
- Pentylpropiolic acid Synonym
- NSC 75855 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C#CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=BQDKCWCMDBMLEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4 °C | CAS Common Chemistry |
| Name | 2-Octynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6547 | RDKit |
| Molar Refractivity | 39.553799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 140.083729624 g/mol | RDKit |
| Boiling Point | 114 °C @ 5 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
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MW = 140.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O2.
