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Molecule
Ethyl 2-Butynoate
CAS: 4341-76-8 · C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4341-76-8
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
4341-76-8
SMILES
CC#CC(=O)OCC
InChI Key
FCJJZKCJURDYNF-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3
Names and Synonyms
- Ethyl 2-Butynoate Synonym
- 2-Butynoic acid, ethyl ester Synonym
- Tetrolic acid, ethyl ester Synonym
- Ethyl tetrolate Synonym
- Ethyl 2-butynoate Synonym
- Ethyl 3-methylpropiolate Synonym
- Ethyl 1-propynecarboxylate 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9660 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C#CC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCJJZKCJURDYNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-butynoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.5728 | RDKit |
| Molar Refractivity | 30.082999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 112.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
