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2,4,5-Trimethylbenzaldehyde
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Name

2,4,5-Trimethylbenzaldehyde

 EINECS N/A
CAS No. 5779-72-6 Density 0.988 g/cm3
PSA 17.07000 LogP 2.42430
Solubility N/A Melting Point 41-46 °C(lit.)
Formula C10H12O Boiling Point 244.9 °C at 760 mmHg
Molecular Weight 148.205 Flash Point 106 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 5779-72-6 (2,4,5-Trimethylbenzaldehyde) Hazard Symbols IrritantXi
Synonyms

Duraldehyde;Durylaldehyde;Trimethylbenzaldehyde;2,4,5-Trimethylbenzaldehyde;

Article Data 50

2,4,5-Trimethylbenzaldehyde Synthetic route

201230-82-2

carbon monoxide

95-63-6

1,2,4-Trimethylbenzene

A

5779-72-6

2,4,5-trimethylbenzaldehyde

B

3-Formyl-2,5,6-trimethylbenzenesulfonyl fluoride

Conditions
ConditionsYield
With antimony pentafluoride; fluorosulphonic acid at 0℃; for 1h;A 90%
B 1%
With antimony pentafluoride; fluorosulphonic acid at 0℃; for 1h; Yields of byproduct given. Title compound not separated from byproducts;A 90 % Chromat.
B n/a
5469-19-2

1-bromo-2,4,5-trimethylbenzene

68-12-2, 33513-42-7

N,N-dimethyl-formamide

5779-72-6

2,4,5-trimethylbenzaldehyde

Conditions
ConditionsYield
Stage #1: 1-bromo-2,4,5-trimethylbenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 2h; Inert atmosphere;
Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at -78℃; for 6h; Inert atmosphere;		85%
Stage #1: 1-bromo-2,4,5-trimethylbenzene With n-butyllithium In tetrahydrofuran at -78℃; for 2h; Inert atmosphere;
Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78℃; for 6h;		85%
With lithium
95-93-2

1,2,4,5-tetramethylbenzene

5779-72-6

2,4,5-trimethylbenzaldehyde

Conditions
ConditionsYield
With pyridinium chlorochromate In acetonitrile for 4h; Heating;76%
With 9-mesityl-2,7,10-trimethylacridinium perchlorate; oxygen In acetonitrile at 24.84℃; for 1.33333h; Quantum yield; Reagent/catalyst; Irradiation;37%
With 9-(benzoyl(cyclohexyl)carbamoyl)-10-phenylacridinium perchlorate In water; acetonitrile at 20℃; for 18h; Irradiation; Green chemistry; chemoselective reaction;19%
95-93-2

1,2,4,5-tetramethylbenzene

A

5779-72-6

2,4,5-trimethylbenzaldehyde

B

4393-05-9

2,4,5-trimethyl-benzyl alcohol

Conditions
ConditionsYield
With sulfuric acid; water; oxygen; 9-(2-mesityl)-10-methylacridinium perchlorate In acetonitrile for 1.33333h; Quantum yield; Reagent/catalyst; Irradiation;A 75%
B 15%
With naphthalene-1,4-dicarbonitrile; oxygen In acetonitrile Quantum yield; Irradiation;
With oxygen; 2,6,9,10-tetracyanoanthracene In acetonitrile at 22℃; Product distribution; Mechanism; Quantum yield; Irradiation; photooxidation, other sensitizers, solvents and products;
With oxygen for 24h; Ambient temperature; Irradiation; Yield given. Yields of byproduct given;
33070-58-5

1,3,6,8-tetra-n-butylpyrimido<5,4-g>pteridine-2,4,5,7(1H,3H,6H,8H)-tetrone 10-oxide

95-93-2

1,2,4,5-tetramethylbenzene

A

5779-72-6

2,4,5-trimethylbenzaldehyde

B

4393-05-9

2,4,5-trimethyl-benzyl alcohol

Conditions
ConditionsYield
at 135℃; for 2h;A 22%
B 70%
95-93-2

1,2,4,5-tetramethylbenzene

A

5779-72-6

2,4,5-trimethylbenzaldehyde

B

23946-68-1

1,1',2,3',4,4',5-(heptamethyldiphenyl)methane

C

4393-05-9

2,4,5-trimethyl-benzyl alcohol

D

60368-03-8

(2,4,5-trimethylphenyl)nitromethane

E

60367-99-9

2,4,5-Trimethylbenzyl nitrate

Conditions
ConditionsYield
With Nitrogen dioxide In dichloromethane at 20℃; for 4h; Product distribution; Irradiation; without irradiation;A 7%
B 0.7%
C 0.5%
D 19.9%
E 69.5%
...Expand
201230-82-2

carbon monoxide

95-63-6

1,2,4-Trimethylbenzene

A

5779-72-6

2,4,5-trimethylbenzaldehyde

B

3-Formyl-2,5,6-trimethylbenzenesulfonyl fluoride

Conditions
ConditionsYield
With antimony pentafluoride; fluorosulphonic acid at 0℃; for 1h;A 90%
B 1%
With antimony pentafluoride; fluorosulphonic acid at 0℃; for 1h; Yields of byproduct given. Title compound not separated from byproducts;A 90 % Chromat.
B n/a
5469-19-2

1-bromo-2,4,5-trimethylbenzene

68-12-2, 33513-42-7

N,N-dimethyl-formamide

5779-72-6

2,4,5-trimethylbenzaldehyde

Conditions
ConditionsYield
Stage #1: 1-bromo-2,4,5-trimethylbenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 2h; Inert atmosphere;
Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at -78℃; for 6h; Inert atmosphere;		85%
Stage #1: 1-bromo-2,4,5-trimethylbenzene With n-butyllithium In tetrahydrofuran at -78℃; for 2h; Inert atmosphere;
Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78℃; for 6h;		85%
With lithium
95-93-2

1,2,4,5-tetramethylbenzene

5779-72-6

2,4,5-trimethylbenzaldehyde

Conditions
ConditionsYield
With pyridinium chlorochromate In acetonitrile for 4h; Heating;76%
With 9-mesityl-2,7,10-trimethylacridinium perchlorate; oxygen In acetonitrile at 24.84℃; for 1.33333h; Quantum yield; Reagent/catalyst; Irradiation;37%
With 9-(benzoyl(cyclohexyl)carbamoyl)-10-phenylacridinium perchlorate In water; acetonitrile at 20℃; for 18h; Irradiation; Green chemistry; chemoselective reaction;19%
95-93-2

1,2,4,5-tetramethylbenzene

A

5779-72-6

2,4,5-trimethylbenzaldehyde

B

4393-05-9

2,4,5-trimethyl-benzyl alcohol

Conditions
ConditionsYield
With sulfuric acid; water; oxygen; 9-(2-mesityl)-10-methylacridinium perchlorate In acetonitrile for 1.33333h; Quantum yield; Reagent/catalyst; Irradiation;A 75%
B 15%
With naphthalene-1,4-dicarbonitrile; oxygen In acetonitrile Quantum yield; Irradiation;
With oxygen; 2,6,9,10-tetracyanoanthracene In acetonitrile at 22℃; Product distribution; Mechanism; Quantum yield; Irradiation; photooxidation, other sensitizers, solvents and products;
With oxygen for 24h; Ambient temperature; Irradiation; Yield given. Yields of byproduct given;

2,4,5-Trimethylbenzaldehyde Specification

The CAS register number of 2,4,5-Trimethylbenzaldehyde is 5779-72-6. It also can be called as Trimethylbenzaldehyde and the IUPAC name about this chemical is 2,4,5-trimethylbenzaldehyde. The molecular formula about this chemical is C10H12O and the molecular weight is 148.2. It belongs to the following product categories which include Aromatic Aldehydes & Derivatives (substituted); Aldehydes; C10 to C21; Carbonyl Compounds and so on.

Physical properties about 2,4,5-Trimethylbenzaldehyde are: (1)ACD/LogP: 3.02; (2)ACD/LogD (pH 5.5): 3.02; (3)ACD/LogD (pH 7.4): 3.02 ; (4)#H bond acceptors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.546; (8)Molar Refractivity: 47.48 cm3; (9)Molar Volume: 149.9 cm3; (10)Polarizability: 18.82x10-24cm3; (11)Surface Tension: 35.2 dyne/cm; (12)Density: 0.988 g/cm3; (13)Flash Point: 106 °C; (14)Enthalpy of Vaporization: 48.2 kJ/mol; (15)Boiling Point: 244.9 °C at 760 mmHg; (16)Vapour Pressure: 0.0296 mmHg at 25 °C.

Preparation: this chemical can be prepared by acetic acid and 1,2,4,5-tetramethyl-benzene. This reaction will need reagent of cobalt(II) acetate, copper(II) acetate, sodium bromide, air. The reaction pressure is 15200. The reaction time is 1 hour with reaction temperature of 150 °C. The yield is about 63%.

Uses of 2,4,5-Trimethylbenzaldehyde: it can be used to produce 5-(2,4,5-trimethyl-benzylidene)-imidazolidine-2,4-dione with imidazolidine-2,4-dione. This reaction will need reagent of ethanolamine, aq. NaHCO3 and solvent of ethanol. The reaction temperature is 120 °C with the PH value of 7.0. The yield is about 58.5%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(C=O)c(C)cc1C
(2)InChI: InChI=1/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
(3)InChIKey: LROJZZICACKNJL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
(5)Std. InChIKey: LROJZZICACKNJL-UHFFFAOYSA-N

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