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Molecule
4-Pentenal
CAS: 2100-17-6 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2100-17-6
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
2100-17-6
SMILES
C=CCCC=O
InChI Key
QUMSUJWRUHPEEJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
Names and Synonyms
- 4-Pentenal Synonym
- 4-Pentenal Synonym
- Pent-4-en-1-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.11799999999998 g/mol | RDKit | |
| 84.118 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.852 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 99 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QUMSUJWRUHPEEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentenal | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 84.12 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
