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Molecule
Retinal
CAS: 116-31-4 · C20H28O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-31-4
- Molecular Formula
- C20H28O
- Molecular Mass
- 284.44 g/mol
Identifiers
CAS Registry Number
116-31-4
SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChI Key
NCYCYZXNIZJOKI-OVSJKPMPSA-N
InChI
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Names and Synonyms
- Retinal Common Name
- Retinal Synonym
- Retinal, all-trans- Synonym
- Retinene 1 Synonym
- Axerophthal Synonym
- 2,4,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)- Synonym
- Retinaldehyde Synonym
- trans-Retinal Synonym
- Vitamin A aldehyde Synonym
- all-trans-Retinaldehyde Synonym
- Vitamin A1 aldehyde Synonym
- E-Retinal Synonym
- trans-Vitamin A aldehyde Synonym
- all-E-Retinal Synonym
- all-trans-Vitamin A aldehyde Synonym
- (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal Synonym
- Retinene Synonym
- all-trans-Retinal Synonym
- 15-Apo-β-caroten-15-al Synonym
- 15-Apo-β-carotenal Synonym
- (all-E)-15-Apo-β-caroten-15-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.44 g/mol | CAS Common Chemistry |
| 284.44300000000004 g/mol | RDKit | |
| 284.443 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Retinal | CAS Common Chemistry |
| Canonical SMILES | O=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=NCYCYZXNIZJOKI-OVSJKPMPSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | Retinal | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.716900000000006 | RDKit |
| 5.7169 | RDKit | |
| 5.43 | chempirical lib | |
| Molar Refractivity | 92.19000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 284.214015516 g/mol | RDKit |
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
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MW = 284.44 g/mol. Edit any field — others recompute live.
