CAS No.116-31-4,ALL-TRANS-RETINAL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116-31-4
Name:	ALL-TRANS-RETINAL
Article Data:	125

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

Synthetic route

: 20638-88-4
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

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%

: retinylidene-1,3-cyclooctanedione

: 116-31-4
all-trans-Retinal

Conditions

Conditions	Yield
With methylamine In water; benzene for 0.333333h; Product distribution; Ambient temperature; retro-Knoevenagel fragmentation;	93%

: retinylidene-acetylacetone

: 116-31-4
all-trans-Retinal

Conditions

Conditions	Yield
With methylamine In water; benzene for 0.5h; Product distribution; Ambient temperature; retro-Knoevenagel fragmentation;	92%

: 472-86-6
13-cis-vitamin A aldehyde

: 116-31-4
all-trans-Retinal

Conditions

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;

: 70424-15-6
all-trans-retinylidene dimedone

A: 116-31-4
all-trans-Retinal

B: 126-81-8
dimedone

Conditions

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%

: 68-26-8
RETINOL

: 116-31-4
all-trans-Retinal

Conditions

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

Conditions	Yield
With sodium methylate In tetrahydrofuran; methanol for 240h; Ambient temperature;	90%

: 68-26-8
RETINOL

A: 472-86-6
13-cis-vitamin A aldehyde

B: 116-31-4
all-trans-Retinal

Conditions

Conditions	Yield
With manganese(IV) oxide In dichloromethane for 12h; Inert atmosphere; Fluorescence light;	A 8% B 90%

: 7235-40-7
beta-carotene

: 116-31-4
all-trans-Retinal

Conditions

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

: 68-26-8
RETINOL

: 630-19-3
pivalaldehyde

A: 75-84-3
2,2-dimethyl-propanol-1

B: 116-31-4
all-trans-Retinal

Conditions

Conditions	Yield
With aluminum isopropoxide In water	A n/a B 87%
With aluminum isopropoxide In water

...Expand

Raw Materials

630-19-3

Downstream Products

68-26-8

33532-44-4

62702-55-0

339-16-2

739-13-9

1034-39-5

18344-42-8

791-28-6

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Consensus Reports

Reported in EPA TSCA Inventory.

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

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