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Molecule
2-Hexynoic Acid
CAS: 764-33-0 · C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 764-33-0
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
764-33-0
SMILES
CCCC#CC(=O)O
InChI Key
AKYAUBWOTZJUBI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)
Names and Synonyms
- 2-Hexynoic Acid Synonym
- 2-Hexynoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999997 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C#CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=AKYAUBWOTZJUBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 2-Hexynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8745 | RDKit |
| Molar Refractivity | 30.31979999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 119-120 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
