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Molecule
Trans-2-Pentenoic Acid
CAS: 13991-37-2 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13991-37-2
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
13991-37-2
SMILES
CC/C=C/C(=O)O
InChI Key
YIYBQIKDCADOSF-ONEGZZNKSA-N
InChI
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
Names and Synonyms
- Trans-2-Pentenoic Acid Common Name
- 2-Pentenoic acid, (2E)- Synonym
- 2-Pentenoic acid, (E)- Synonym
- (2E)-2-Pentenoic acid Synonym
- trans-2-Pentenoic acid Synonym
- (E)-2-Pentenoic acid Synonym
- (E)-Pent-2-enoic acid Synonym
- (2E)-Pent-2-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.117 g/mol | RDKit | |
| Boiling Point | 174-175 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=YIYBQIKDCADOSF-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 192-194 °C | CAS Common Chemistry |
| Name | trans-2-Pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.0372000000000001 | RDKit |
| 1.0372 | RDKit | |
| 0.96 | chempirical lib | |
| Molar Refractivity | 27.06679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
