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3-Butenoic Acid
CAS: 625-38-7 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-38-7
Molecular Formula:
C4H6O2
Molecular Mass:
86.09 g/mol
Names and Synonyms:
3-Butenoic Acid
3-Butenoic acid
Vinylacetic acid
Acetic acid, ethenyl-
β-Butenoic acid
NSC 44546
Identifiers:
SMILES:
C=CCC(=O)O
InChI:
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)
Key Properties
Boiling Point
169 °C
CAS Common Chemistry
Melting Point
-35 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999997 g/mol | RDKit | |
| 86.036779432 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0096 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 169 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=PVEOYINWKBTPIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | 3-Butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.6471 | RDKit |
| Molar Refractivity | 22.449799999999993 | RDKit |
