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4-Hydroxynonenal
CAS: 75899-68-2 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75899-68-2
Molecular Formula:
C9H16O2
Molecular Mass:
156.22 g/mol
Names and Synonyms:
4-Hydroxynonenal
2-Nonenal, 4-hydroxy-, (2E)-
(2E)-4-Hydroxy-2-nonenal
4-Hydroxynonenal
(E)-4-Hydroxy-2-nonenal
4-Hydroxy-2(E)-nonenal
4-Hydroxy-2-trans-nonenal
4-Hydroxy-2-(E)-nonenal
4-Hydroxy-2-nonenal
Nonenal, 4-hydroxy-
Identifiers:
SMILES:
CCCCCC(O)/C=C/C=O
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+
Key Properties
Boiling Point
125-127 °C @ Press: 2 Torr
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 | 156.22 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxynonenal | CAS Common Chemistry |
| Boiling Point | 125-127 °C @ Press: 2 Torr | 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 | RDKit |
