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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
Names and Synonyms:
2-Octynoic Acid
2-Octynoic acid
2-Octyn-1-oic acid
Pentylpropiolic acid
NSC 75855
Identifiers:
SMILES:
CCCCCC#CC(=O)O
InChI:
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
Key Properties
Boiling Point
114 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
4 °C
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 | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 | RDKit |
