3,5-Dimethylbenzoic acid supplier

Name
3,5-Dimethylbenzoic acid
EINECS 207-876-5
CAS No. 499-06-9
Article Data97
CAS DataBase
Density 1.116 g/cm³
Solubility Soluble in methanol. (1 g/10 mL). Slightly soluble in water.
Melting Point 169-171 °C(lit.)
Formula C₉H₁₀O₂
Boiling Point 277.9 °C at 760 mmHg
Molecular Weight 150.177
Flash Point 128.2 °C
Transport Information
Appearance white to light yellow crystalline powder
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Mesitylenic acid;3, 5-Dimethylbenzoic acid;Benzoic acid, 3,5-dimethyl-;3,5-dimethylbenzoate;Benzoic acid,3,5-dimethyl-;4-09-00-01806 (Beilstein Handbook Reference);
PSA 37.30000
LogP 2.00160

Synthetic route

: 108-67-8
1,3,5-trimethyl-benzene

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; RuIII-Montmorillonite K10 In acetonitrile for 4h; Heating;	94%
With 2-Picolinic acid; sodium tetrahydroborate; bismuth(III) oxide; tert.-butylhydroperoxide In pyridine; water; acetic acid at 110℃; for 16h;	78%
Stage #1: 1,3,5-trimethyl-benzene With tert.-butylhydroperoxide; sodium hydroxide; tungsten(VI) oxide In water at 80℃; for 10h; Stage #2: With hydrogenchloride In water	72%

: 201230-82-2
carbon monoxide

: 22445-41-6
3,5-dimethylphenyl iodide

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With water; palladium diacetate; potassium carbonate at 20℃; under 760.051 Torr; for 10h;	94%
With 4,4’‐bis(trimethylammoniummethyl)‐2,2’‐bipyridine; bis-triphenylphosphine-palladium(II) chloride; water; sodium carbonate In water at 100℃; under 7600.51 Torr; for 24h; Catalytic behavior; Autoclave;	85%

: 3,5-dihydroxy-triisopropylsilyl benzoate

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With Selectfluor at 150℃; for 0.166667h; Microwave irradiation;	93%
With methanol; trimethylsilyl bromide at 20℃; for 4h; chemoselective reaction;	90%

: 124-38-9
carbon dioxide

: 3,5-dimethylphenyl sulfurofluoridate

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With manganese; bis(triphenylphosphine)nickel(II) chloride; 2.9-dimethyl-1,10-phenanthroline In N,N-dimethyl-formamide at 20℃; under 760.051 Torr; for 20h; Schlenk technique; Inert atmosphere; Glovebox;	92%

: 1020038-85-0
1-(3,5-dimethylphenyl)butane-1,3-dione

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With oxygen; sodium hydrogencarbonate In acetonitrile for 4h; Molecular sieve; Irradiation;	89%

: 5779-95-3
3,5-dimethylbenzaldehyde

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In water at 20 - 75℃; for 20h;	87%
With oxygen; dibromobis(pyridine)cobalt(II) In acetic acid at 75℃; Product distribution; Rate constant; other cobalt bromide catalysts, other solvent;

: 124-38-9
carbon dioxide

: 22445-41-6
3,5-dimethylphenyl iodide

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With 3,4-benzo-1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene; cesium fluoride In N,N-dimethyl-formamide at 0 - 20℃; under 760.051 Torr; for 2h;	87%
With copper(l) iodide; diethylzinc; N,N`-dimethylethylenediamine In dimethyl sulfoxide at 25℃; under 760.051 Torr;	80%

: 124-38-9
carbon dioxide

: 556-97-8
1-chloro-3,5-dimethylbenzene

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With manganese; 2,9-dibutyl-4,7-dimethyl-1,10-phenanthroline; tetraethylammonium iodide; lithium acetate; cobalt(II) bromide In N,N-dimethyl acetamide at 100℃; under 760.051 Torr; for 12h; Inert atmosphere; Schlenk technique;	84%

: 124-38-9
carbon dioxide

: 556-96-7
5-bromo-1,3-xylene

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With manganese; 2.9-dimethyl-1,10-phenanthroline; lithium acetate; cobalt(II) bromide In N,N-dimethyl acetamide at 20℃; under 760.051 Torr; for 12h; Inert atmosphere; Schlenk technique;	83%

: 108-67-8
1,3,5-trimethyl-benzene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 554-95-0
benzene-1,3,5-tricarboxylic acid

Conditions

Conditions	Yield
Stage #1: 1,3,5-trimethyl-benzene With C96H72Cr2N8O; C36H24CuN8; 2-hydroxy-6-nitro-1H-isoindole-1,3-dione at 120℃; under 3750.38 Torr; for 3h; Stage #2: With acetic acid at 180℃; under 7500.75 Torr; for 2.5h; Stage #3: With acetic acid at 235℃; under 18001.8 Torr; for 1.8h; Reagent/catalyst; Temperature; Pressure; Overall yield = 96.8 %;	A 14.4% B 82.4%

: 124-38-9
carbon dioxide

: 108-68-9
3,5-Dimethylphenol

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
Stage #1: 3,5-Dimethylphenol With fluorosulfonyl fluoride; sodium hydride In N,N-dimethyl-formamide for 0.5h; Stage #2: carbon dioxide With manganese; bis(triphenylphosphine)nickel(II) chloride; 2.9-dimethyl-1,10-phenanthroline In N,N-dimethyl-formamide at 20℃; under 760.051 Torr; for 20h; Schlenk technique; Inert atmosphere; Glovebox;	77%

: 2-(3,5-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane

: 124-38-9
carbon dioxide

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With 1,3-bis-(diphenylphosphino)propane; cesium fluoride; [Rh(OH)(cod)]2 In 1,4-dioxane at 60℃;	76%

: 22445-41-6
3,5-dimethylphenyl iodide

: H2O*CHLiO2

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With formic acid; 1,3-bis-(diphenylphosphino)propane; acetic anhydride; nickel(II) acetylacetonate In tetrahydrofuran at 100℃; for 24h; Schlenk technique; Inert atmosphere; Sealed tube;	70%

: 22445-41-6
3,5-dimethylphenyl iodide

: 6108-23-2
lithium formate monohydrate

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With bis(acetylacetonate)nickel(II); formic acid; 1,3-bis-(diphenylphosphino)propane; acetic anhydride In tetrahydrofuran at 100℃; for 24h; Schlenk technique; Inert atmosphere;	70%

: C17H20N2O

A: 499-06-9
3,5-dimethylbenzoic acid

B: 5779-95-3
3,5-dimethylbenzaldehyde

Conditions

Conditions	Yield
With hydrogenchloride; water for 0.25h;	A 34% B 67%

: 77130-24-6
N,N'-Di-(3,5-dimethylbenzoyl)-1,2-di-(4-pyridyl)-ethylenediamine

A: 499-06-9
3,5-dimethylbenzoic acid

B: 111080-63-8
2-(3,5-dimethylphenyl)-4,5-di(4-pyridyl)-2-imidazoline

Conditions

Conditions	Yield
With sulfuric acid for 6h; Heating;	A 64% B 66%

: 108-67-8
1,3,5-trimethyl-benzene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 5779-95-3
3,5-dimethylbenzaldehyde

Conditions

Conditions	Yield
With oxygen; 9,10-Dicyanoanthracene; Paraquat; iron(II) chloride In methanol; acetonitrile for 8h; Ambient temperature; Irradiation;	A 26% B 61%
With oxygen at 100℃; in diffusem Licht;
With dmap; oxygen; benzyl bromide In acetonitrile at 160℃; under 7500.75 Torr; for 3h; Autoclave;

: 22445-41-6
3,5-dimethylphenyl iodide

: 109-77-3
malononitrile

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylphenyl iodide; malononitrile With copper(l) iodide; caesium carbonate; L-proline In dimethyl sulfoxide at 130℃; for 24h; Ullmann type reaction; Inert atmosphere; Stage #2: In dimethyl sulfoxide at 140℃; for 12h; Stage #3: With hydrogenchloride In water pH=2 - 3;	60%

: 108-67-8
1,3,5-trimethyl-benzene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 5779-95-3
3,5-dimethylbenzaldehyde

C: 27129-87-9
3,5-dimethylbenzyl alcohol

Conditions

Conditions	Yield
With N-hydroxyphthalimide; oxygen; cobalt(II) acetate In acetic acid at 25℃; under 760 Torr; for 30h;	A 51% B 21% C 2%
With N-hydroxyphthalimide; oxygen; cobalt(II) acetate In acetic acid at 25℃; under 760 Torr; for 20h;	A 39% B 26% C 2%
With air; Pt2 In acetonitrile Product distribution; Ambient temperature; Irradiation; relative rate;	A 12 % Chromat. B 65 % Chromat. C 10 % Chromat.

...Expand

: 35509-95-6
3,5-dimethylbenzyliodide

A: 499-06-9
3,5-dimethylbenzoic acid

B: 5779-95-3
3,5-dimethylbenzaldehyde

Conditions

Conditions	Yield
With sodium periodate In N,N-dimethyl-formamide at 150℃; for 1h; Reagent/catalyst; Inert atmosphere;	A 21% B 41%
Multi-step reaction with 3 steps 1: 3 h / 100 °C 2: pyridine; sodium amide / water / 20 °C / Reflux 3: water; hydrogenchloride / 0.25 h View Scheme

: 108-67-8
1,3,5-trimethyl-benzene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 499-49-0
5-methylisophthalic aicd

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; mesoporous chromosilicate (Cr-MCM-41) In methanol for 15h; Heating;	A 25% B 15%
With nitric acid man loest die ausgeschiedenen Saeuren in Soda, faellt mit Salzsaeure und destilliert mit Wasser, wobei Uvitinsaeure zurueckbleibt;

: 16695-81-1
1-(3,5-dimethyl-phenyl)-2-methyl-propene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 499-49-0
5-methylisophthalic aicd

Conditions

Conditions	Yield
With potassium permanganate

: 141-52-6
sodium ethanolate

: 127-09-3
sodium acetate

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
at 205℃; beim Ueberleiten von Kohlenoxyd;
With zinc

: 108-67-8
1,3,5-trimethyl-benzene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 603-71-4
nitromesitylene

Conditions

Conditions	Yield
With water; nitric acid

: 108-67-8
1,3,5-trimethyl-benzene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 3095-38-3
3,5-dimethyl-4-nitrobenzoic acid

Conditions

Conditions	Yield
With nitric acid

: 5692-35-3
3,5-dimethylbenzamide

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With nitrosonium tetrafluoroborate In acetonitrile

: 14250-96-5, 16958-22-8, 623-36-9
2-methyl-2-pentenal

: 107-02-8
acrolein

: 499-06-9
3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
(i) MgO, (heating), (ii) Ag2O; Multistep reaction;

: 108-67-8
1,3,5-trimethyl-benzene

A: 499-06-9
3,5-dimethylbenzoic acid

B: 27129-86-8
1-bromomethyl-3,5-dimethylbenzene

Conditions

Conditions	Yield
With oxygen; sodium bromide; cobalt(II) acetate at 64.9℃; Rate constant; kinetic control and diffusion control;

: 499-06-9
3,5-dimethylbenzoic acid

: 31673-46-8
3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid

Conditions

Conditions	Yield
With ammonia; lithium In tetrahydrofuran at -78 - -50℃; for 1h; Birch Reduction; Inert atmosphere;	100%
With ammonia; lithium Birch reduction;	95%
With N,N'-Dimethylurea; tris(pyrrolidino)phosphine oxide; lithium bromide In tetrahydrofuran Electrochemical reaction;	95%

: 499-06-9
3,5-dimethylbenzoic acid

: C21H22IN3O3

: C30H30IN3O4

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 0 - 20℃; for 18h; Inert atmosphere;	100%

: 499-06-9
3,5-dimethylbenzoic acid

: 10267-21-7
13(S)-labdan-8α,15-diol

: 13(S)-labdan-8α-ol-15-yl 3,5-dimethylbenzoate

Conditions

Conditions	Yield
With dmap; diisopropyl-carbodiimide In dichloromethane at 20℃; Cooling with ice;	100%

: 499-06-9
3,5-dimethylbenzoic acid

: 6613-44-1
3,5-dimethylbenzoyl chloride

Conditions

Conditions	Yield
With thionyl chloride for 3h; Temperature; Sonication; Reflux;	99.25%
With thionyl chloride at 20 - 50℃; for 4h; Time;	98.7%
With thionyl chloride at 32 - 65℃; for 8.5h; Temperature;	98.55%

: 499-06-9
3,5-dimethylbenzoic acid

: 498-66-8
norborn-2-ene

: C8H11O2C6H5CH2CH2

Conditions

Conditions	Yield
silver trifluoromethanesulfonate; iron(III) chloride In 1,2-dichloro-ethane at 80℃;	99%

: 499-06-9
3,5-dimethylbenzoic acid

: C20H18O3

: C29H26O4

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 16h;	99%

: 499-06-9
3,5-dimethylbenzoic acid

: 64-17-5
ethanol

: 21239-29-2
3,5-dimethylbenzoic acid, ethyl ester

Conditions

Conditions	Yield
With sulfuric acid for 15h; Reflux;	98%
With hydrogenchloride
With sulfuric acid

: 499-06-9
3,5-dimethylbenzoic acid

: C9H9O2(1-)*K(1+)

: 25569-79-3
3,5-dimethylbenzoic anhydride

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylbenzoic acid With trichloroisocyanuric acid; triphenylphosphine In dichloromethane at 0 - 20℃; Stage #2: C9H9O2(1-)*K(1+) In dichloromethane at 20℃; for 0.583333h;	98%

: 499-06-9
3,5-dimethylbenzoic acid

: 87679-18-3
(1s,3R,5S)-3,5-dimethylcyclohexane-1-carboxylic acid

Conditions

Conditions	Yield
With Adam’s catalyst; hydrogen; acetic acid In ethanol at 23℃; under 3102.97 Torr; for 18h;	98%
With platinum(IV) oxide; hydrogen In ethanol at 20℃; under 3620.13 Torr; for 16h;	92%

: 499-06-9
3,5-dimethylbenzoic acid

: 1552-94-9, 28010-12-0, 28010-13-1, 38446-98-9, 54352-97-5
5-phenyl-2,4-pentadienoic acid

: 16939-57-4
(E)-1-Phenyl-1,3-butadiene

Conditions

Conditions	Yield
With pyridine; tetrakis(triphenylphosphine) palladium(0) In water; 1,2-dichloro-ethane at 50℃;	98%

: 499-06-9
3,5-dimethylbenzoic acid

: 67-56-1
methanol

: 25081-39-4
methyl 3,5-dimethylbenzoate

Conditions

Conditions	Yield
With sulfuric acid for 48h; Heating;	97%
With sulfuric acid for 48h; Reflux;	97%
With sulfuric acid for 48h; Reflux;	97%

: 499-06-9
3,5-dimethylbenzoic acid

: 125370-09-4
tetrakis[bis(trimethylsilyl)methyl]digallane(4)

: [Ga2(O2CC6H3(CH3)2)2(CH(Si(CH3)3)2)2]

Conditions

Conditions	Yield
In pentane byproducts: CH2(SiMe3)2; (argon); -40°C to room temp., stirring for 4-12 h; evapn., recrystn. (pentane, 20/-50°C); elem. anal.;	96%

: 499-06-9
3,5-dimethylbenzoic acid

: 109-89-7
diethylamine

: 15930-57-1
N,N-diethyl-3,5-dimethylbenzamide

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylbenzoic acid With oxalyl dichloride In dichloromethane Stage #2: diethylamine	96%
With oxalyl dichloride; triethylamine; N,N-dimethyl-formamide for 9h; Inert atmosphere;	89%

: 499-06-9
3,5-dimethylbenzoic acid

: 2-(diphenylmethoxy)-pyridine

: benzhydryl 3,5-dimethylbenzoate

Conditions

Conditions	Yield
With iron(III) chloride In 1,2-dichloro-ethane at 20℃; for 12h;	96%
With boron trifluoride diethyl etherate In 1,2-dichloro-ethane at 20℃; for 6h; Inert atmosphere;	93%

: 499-06-9
3,5-dimethylbenzoic acid

: 554-95-0
benzene-1,3,5-tricarboxylic acid

Conditions

Conditions	Yield
With zirconium(II) acetate; triethanolamine; oxygen; cobalt(II) acetate; manganese(II) acetate; acetic acid; potassium bromide at 80℃; for 7h; Reagent/catalyst; Temperature; Reflux;	95%
With chromic acid
With nitric acid
Multi-step reaction with 2 steps 1: K2cr2O7; diluted sulfuric acid 2: chromic acid mixture View Scheme

: 499-06-9
3,5-dimethylbenzoic acid

: 100-51-6
benzyl alcohol

: benzyl 3,5-dimethylbenzoate

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylbenzoic acid With N-chlorobenzotriazole; triphenylphosphine In dichloromethane for 0.25h; Cooling; Stage #2: benzyl alcohol With triethylamine In dichloromethane at 20℃; for 1h;	95%
With dmap; dicyclohexyl-carbodiimide In chloroform at 20℃; for 20h;	100 % Spectr.

: 110-91-8
morpholine

: 499-06-9
3,5-dimethylbenzoic acid

: (3,5-dimethylphenyl)(morpholin-4-yl)methanone

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylbenzoic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 5h; Inert atmosphere; Stage #2: morpholine In dichloromethane at 20℃; for 4h; Inert atmosphere;	95%

: 110-89-4
piperidine

: 499-06-9
3,5-dimethylbenzoic acid

: 59480-88-5
(3,5-dimethylphenyl)(piperidin-1-yl)methanone

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylbenzoic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 5h; Inert atmosphere; Stage #2: piperidine In dichloromethane at 20℃; for 4h; Inert atmosphere;	94%

: 499-06-9
3,5-dimethylbenzoic acid

: 1552-94-9, 28010-12-0, 28010-13-1, 38446-98-9, 54352-97-5
5-phenyl-2,4-pentadienoic acid

: 108-38-3
m-xylene

Conditions

Conditions	Yield
With silver(I) acetate; potassium carbonate In N,N-dimethyl acetamide at 140℃;	94%

: 499-06-9
3,5-dimethylbenzoic acid

: 4083-64-1
Tosyl isocyanate

: N-Ts-3,5-dimethylbenzamide

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 60℃;	94%

: 499-06-9
3,5-dimethylbenzoic acid

: 52095-18-8
2-nitro-3,5-dimethylbenzoic acid

Conditions

Conditions	Yield
With sulfuric acid; nitric acid; acetic acid at 80℃; for 0.5h;	93%
With sulfuric acid; nitric acid; acetic acid at 80℃; for 0.5h;	93%
With sulfuric acid; nitric acid; acetic acid at 80℃; Inert atmosphere;	87%
With sulfuric acid; nitric acid

: 499-06-9
3,5-dimethylbenzoic acid

: 540-51-2
2-bromoethanol

: 1130061-65-2
2-bromoethyl 3,5-dimethylbenzoate

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylbenzoic acid With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 1h; Stage #2: 2-bromoethanol In dichloromethane at 20℃; for 48h;	93%

: 499-06-9
3,5-dimethylbenzoic acid

: 5779-95-3
3,5-dimethylbenzaldehyde

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate; fac-tris(2-phenylpyridinato-N,C2')iridium(III); tris-(trimethylsilyl)silane; dimethyl dicarbonate In acetonitrile at 20℃; for 6h; Schlenk technique; Inert atmosphere; Sealed tube; Irradiation;	93%
With P(p-CH3OC6H4)3; methylphenylsilane; 2,2-dimethylpropanoic anhydride; bis(dibenzylideneacetone)-palladium(0) In toluene at 80℃; for 20h; Schlenk technique; Inert atmosphere;	71%
With maleic anhydride; Dimethylphenylsilane; nickel(II) acetate tetrahydrate; 2,2'-Bipyrimidine In tetrahydrofuran at 100℃; for 12h; Schlenk technique; Inert atmosphere;	71%
Multi-step reaction with 2 steps 1: indium (III) iodide / toluene / 2 h / 60 °C / Inert atmosphere; Sealed tube 2: indium (III) iodide; dihydrogen peroxide / toluene; water / 15 h / 20 °C / Inert atmosphere; Sealed tube View Scheme

: 499-06-9
3,5-dimethylbenzoic acid

: 705928-69-4
1-((1R,2R)-2-amino-cyclohexyl)-3-(3,5-bis(trifluoromethyl)phenyl)urea

: N-{(1R,2R)-2-[3-(3,5-Bis-trifluoromethyl-phenyl)-ureido]-cyclohexyl}-3,5-dimethyl-benzamide

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 24h;	92%

: 499-06-9
3,5-dimethylbenzoic acid

: 100-46-9
benzylamine

: N-benzyl-3,5-dimethylbenzamide

Conditions

Conditions	Yield
Stage #1: 3,5-dimethylbenzoic acid With N-chlorobenzotriazole; triphenylphosphine In dichloromethane for 0.25h; Stage #2: benzylamine With triethylamine In dichloromethane at 20℃; for 0.833333h;	92%
With HP-β-CD; 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride; sodium chloride In ethanol; ethyl acetate at 20℃; for 24h;

: 499-06-9
3,5-dimethylbenzoic acid

: zirconium(IV) nitrate

: oxozirconium(IV)(3,5-dimethylbenzoate)2*water

Conditions

Conditions	Yield
With NaOH In water Mixing of NaOH dissolved in distd. H2O with org. compd., heating to about 80°C and filtn. of resulting soln. Addn. of Zr(NO3)4 in distd. H2O.; Filtn. of immediately formed ppt., washing with H2O, drying in vac. over P4O10 at 50°C, elem. anal.;	92%

3,5-Dimethylbenzoic acid Consensus Reports

Reported in EPA TSCA Inventory.

3,5-Dimethylbenzoic acid Specification

The Mesitylenic acid is an organic compound with the formula C₉H₁₀O₂. The IUPAC name of this chemical is 3,5-dimethylbenzoic acid. With the CAS registry number 499-06-9, it is also named as Benzoic acid, 3,5-dimethyl-. The product's categories are Carboxylicacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Besides, it is a white to light yellow crystalline powder, which should be stored in a closed ventilated and dry place. It is used in organic synthesis, also used as an intermediate for pharmaceuticals and pesticides such as tebufenozide, methoxyfenozide.

Physical properties about Mesitylenic acid are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 1.63; (3)ACD/LogD (pH 7.4): 0.01; (4)ACD/BCF (pH 5.5): 5.33; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 53.14; (7)ACD/KOC (pH 7.4): 1.28; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 42.83 cm³; (14)Molar Volume: 134.5 cm³; (15)Polarizability: 16.98×10^-24cm³; (16)Surface Tension: 43.1 dyne/cm; (17)Density: 1.116 g/cm³; (18)Flash Point: 128.2 °C; (19)Enthalpy of Vaporization: 54.56 kJ/mol; (20)Boiling Point: 277.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00211 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,3,5-trimethyl-benzene. This reaction will need reagent diluted nitric acid.

Uses of Mesitylenic acid: it can be used to produce 3,5-dimethyl-benzoyl chloride. This reaction is a kind of Chlorination. It will need reagent (COCl)₂, DMF and solvent CH₂Cl₂.

When you are using this chemical, please be cautious about it as the following:
Tthis chemical is irritating to eyes, respiratory system and skin. When you are using 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: O=C(O)c1cc(cc(c1)C)C
(2)InChI: InChI=1/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: UMVOQQDNEYOJOK-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
(5)Std. InChIKey: UMVOQQDNEYOJOK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	750mg/kg (750mg/kg)	BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.

Product Name

3,5-Dimethylbenzoic acid

Synthetic route

3,5-Dimethylbenzoic acid Consensus Reports

3,5-Dimethylbenzoic acid Specification

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