Back to Search
Molecule
(E)-2-Pentenal
CAS: 1576-87-0 · C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1576-87-0
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
1576-87-0
SMILES
CC/C=C/C=O
InChI Key
DTCCTIQRPGSLPT-ONEGZZNKSA-N
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
Names and Synonyms
- (E)-2-Pentenal Synonym
- 2-Pentenal, (2E)- Synonym
- 2-Pentenal, (E)- Synonym
- (2E)-2-Pentenal Synonym
- trans-2-Pentenal Synonym
- (E)-2-Pentenal Synonym
- 2-trans-Pentenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| Canonical SMILES | O=CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=DTCCTIQRPGSLPT-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | (E)-2-Pentenal | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.1515 | RDKit |
| 1.25 | chempirical lib | |
| Molar Refractivity | 25.49499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
| Boiling Point | 80-81 °C @ 160 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 84.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
