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| CAS No.: | 116-31-4 |
|---|---|
| Name: | ALL-TRANS-RETINAL |
| Molecular Structure: | |
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| Formula: | C20H28O |
| Molecular Weight: | 284.442 |
| Synonyms: | Retinal,all-trans- (8CI);Retinene 1 (6CI);(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal;2,4,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-,(all-E)-;Axerophthal;E-Retinal;Retinaldehyde;Retinene;Vitamin A aldehyde;Vitamin A1 aldehyde;all-E-Retinal;all-trans-Retinal;all-trans-Retinaldehyde;all-trans-Vitamin A aldehyde;trans-Retinal;trans-Vitamin A aldehyde; |
| EINECS: | 204-135-8 |
| Density: | 0.948g/cm3 |
| Melting Point: | 61-63 °C |
| Boiling Point: | 421.4°C at 760 mmHg |
| Flash Point: | 205.4°C |
| Solubility: | <70mg/L(25 oC) |
| Appearance: | Yellow powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-38 |
| Safety: | 22-36/37 |
| PSA: | 17.07000 |
| LogP: | 5.71690 |
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9-trans-13-trans-dimethyl-7-(1,1,5-trimethyl-5-cyclohexen-6-yl)-7,9,11,13-nonatetraene-15-nitrile
- 116-31-4
all-trans-Retinal
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In hexane; Petroleum ether at -60 - -20℃; for 1h; | 95% |
| With diisobutylaluminium hydride In toluene at -5 - 0℃; for 1h; Inert atmosphere; | 26.2% |
- 116-31-4
all-trans-Retinal
| Conditions | Yield |
|---|---|
| With methylamine In water; benzene for 0.333333h; Product distribution; Ambient temperature; retro-Knoevenagel fragmentation; | 93% |
- 116-31-4
all-trans-Retinal
| Conditions | Yield |
|---|---|
| With methylamine In water; benzene for 0.5h; Product distribution; Ambient temperature; retro-Knoevenagel fragmentation; | 92% |
| Conditions | Yield |
|---|---|
| With iodine In diethyl ether; benzene for 48h; Ambient temperature; | 91% |
| In benzene-d6 at 80℃; | 10% |
| With silica gel In cyclohexane Quantum yield; Irradiation; excitation wavelength; | |
| With iodine In n-heptane at 40℃; Rate constant; |
| Conditions | Yield |
|---|---|
| With methylamine In water; benzene for 0.25h; Product distribution; Mechanism; Ambient temperature; retro-Knoevenagel fragmentation; variation of reaction conditions; | A 91% B 75% |
| Conditions | Yield |
|---|---|
| With manganese(IV) oxide In dichloromethane Ambient temperature; | 90% |
| With manganese(IV) oxide; sodium carbonate In dichloromethane for 4h; Inert atmosphere; | 90% |
| With manganese(IV) oxide | 90% |
- 150542-38-4
3,7-dimethyl-9-phenylsulfonyl-9-<2,6,6-trimethylcyclohex-1-enyl>nona-2,4,6-trienal
- 116-31-4
all-trans-Retinal
| Conditions | Yield |
|---|---|
| With sodium methylate In tetrahydrofuran; methanol for 240h; Ambient temperature; | 90% |
| Conditions | Yield |
|---|---|
| With manganese(IV) oxide In dichloromethane for 12h; Inert atmosphere; Fluorescence light; | A 8% B 90% |
| Conditions | Yield |
|---|---|
| With oxygen In water under 760.051 Torr; for 8h; Solvent; Reagent/catalyst; | 89% |
| With osmium(VIII) oxide; diethyl ether; sodium sulfate Reagens 4: wss. H2O2; | |
| With chloroform; dihydrogen peroxide; acetic acid | |
| With manganese(IV) oxide |
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Consensus Reports
Specification
The trans-Vitamin A aldehyde is an organic compound with the formula C20H28O. The IUPAC name of this chemical is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal. With the CAS registry number 116-31-4 and EINECS 204-135-8, it is also named as trans-trans-Retinal. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Retinoids. It is yellow powder which is corotenoid component of the visual pigments. When heated to decomposition it emits acrid smoke and irritating vapors.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.376; (4)ACD/LogD (pH 7.4): 6.376; (5)ACD/BCF (pH 5.5): 41285.77; (6)ACD/BCF (pH 7.4): 41285.77; (7)ACD/KOC (pH 5.5): 70076.586; (8)ACD/KOC (pH 7.4): 70076.586; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 94.15 cm3; (15)Molar Volume: 299.844 cm3; (16)Polarizability: 37.324×10-24 cm3; (17)Surface Tension: 35.126 dyne/cm; (18)Density: 0.949 g/cm3; (19)Flash Point: 205.369 °C; (20)Enthalpy of Vaporization: 67.544 kJ/mol; (21)Boiling Point: 421.428 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation and Uses of trans-Vitamin A aldehyde: By the catalysis of alcohol dehydrogenase and coenzyme I, II, Vitamin A can form cis-and trans trans-Retinal. trans-Vitamin A aldehyde is used as β-carotene intermediate. It also can react with methanol to get [7t,9t,11t,13t]retinoic acid methyl ester. This reaction needs reagents KCN, MnO2, AcOH and solvent methanol at ambient temperature. The reaction time is 12 hours. The yield is 98%.
![trans-Vitamin A aldehyde can react with methanol to get [7t,9t,11t,13t]retinoic acid methyl ester](/UserFilesUpload/Uses of trans-Vitamin A aldehyde.gif)
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to skin. So people should not breathe dust. If you want to contact this product, you must wear suitable protective clothing and gloves.
People can use the following data to convert to the molecule structure.
1. Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
2. Isomeric SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
3. 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+
4. InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N