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Molecule
4-Hydroxynonenal
CAS: 75899-68-2 · C9H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75899-68-2
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.22 g/mol
Identifiers
CAS Registry Number
75899-68-2
SMILES
CCCCCC(O)/C=C/C=O
InChI Key
JVJFIQYAHPMBBX-FNORWQNLNA-N
InChI
InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+
Names and Synonyms
- 4-Hydroxynonenal Systematic Name
- 2-Nonenal, 4-hydroxy-, (2E)- Synonym
- (2E)-4-Hydroxy-2-nonenal Synonym
- 4-Hydroxynonenal Synonym
- (E)-4-Hydroxy-2-nonenal Synonym
- 4-Hydroxy-2(E)-nonenal Synonym
- 4-Hydroxy-2-trans-nonenal Synonym
- 4-Hydroxy-2-(E)-nonenal Synonym
- 4-Hydroxy-2-nonenal Synonym
- Nonenal, 4-hydroxy- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.22 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.225 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxynonenal | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=JVJFIQYAHPMBBX-FNORWQNLNA-N | CAS Common Chemistry |
| Name | 4-Hydroxynonenal | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6827 | RDKit |
| Molar Refractivity | 45.352800000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 156.115029752 g/mol | RDKit |
| Boiling Point | 125-127 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 156.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
