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(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
Names and Synonyms:
(E)-2-Pentenal
2-Pentenal, (2E)-
2-Pentenal, (E)-
(2E)-2-Pentenal
trans-2-Pentenal
(E)-2-Pentenal
2-trans-Pentenal
Identifiers:
SMILES:
CC/C=C/C=O
InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
Key Properties
Boiling Point
80-81 °C @ Press: 160 Torr
CAS Common Chemistry
Melting Point
140-141 °C @ Solvent: Methanol
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 | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| 84.057514876 g/mol | RDKit | |
| Boiling Point | 80-81 °C @ Press: 160 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 25.49499999999999 | RDKit |
