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Retinoic Acid
CAS: 302-79-4 | C20H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
302-79-4
Molecular Formula:
C20H28O2
Molecular Mass:
300.44 g/mol
Names and Synonyms:
Retinoic Acid
Retinoic acid
NSC 122758
Retacnyl
Retinoic acid, all-trans-
Vitamin A acid
Tretinoin
trans-Retinoic acid
2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-
all-trans-Vitamin A acid
Vitamin A acid, all-trans-
Vitamin A1 acid, all-trans-
3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
β-Retinoic acid
(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
all-trans-Tretinoin
all-(E)-Retinoic acid
Tretin M
all-trans-β-Retinoic acid
Ro 1-5488
Retin A
AGN 100335
Aberel
all-trans-Retinoic acid
Vesanoid
ATRA
Renova
Atragen
Vesnaroid
Epi-Aberel
Cordes Vas
Dermairol
Aknoten
Airol
NSC 122578
Eudyna
Identifiers:
SMILES:
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChI:
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Key Properties
Melting Point
180-182 °C
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 | 300.44 g/mol | CAS Common Chemistry |
| 300.44200000000006 g/mol | RDKit | |
| 300.208930136 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Retinoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N | CAS Common Chemistry |
| Melting Point | 180-182 °C | CAS Common Chemistry |
| Name | Retinoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.602600000000005 | RDKit |
| Molar Refractivity | 93.76180000000005 | RDKit |
