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Molecule
5-Hexynoic Acid
CAS: 53293-00-8 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53293-00-8
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
53293-00-8
SMILES
C#CCCCC(=O)O
InChI Key
VPFMEXRVUOPYRG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
Names and Synonyms
- 5-Hexynoic Acid Synonym
- 5-Hexynoic acid Synonym
- 5-Hexyn-1-oic acid Synonym
- 4-Ethynylbutyric acid Synonym
- EC2-103 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0372 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VPFMEXRVUOPYRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Hexynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 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 | 135 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 112.13 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
