CAS No.4707-47-5,METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4707-47-5
Name:	METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE
Article Data:	48

Formula:	C₁₀H₁₂O₄
Molecular Weight:	196.203
Synonyms:	Atraricacid (6CI);b-Resorcylicacid, 3,6-dimethyl-, methyl ester (7CI,8CI);Everniate;Evernyl;LRG 201;Methyl 2,4-dihydroxy-3,6-dimethylbenzoate;Methyl3,6-dimethyl-2,4-dihydroxybenzoate;Methyl 3,6-dimethyl-b-resorcylate;Methyl atrarate;Methyl b-orcinolcarboxylate;Methyl b-orsellinate;Moss Synth;Moussecristal;Oakmoss synthetic;Veramoss;
EINECS:	225-193-0
Density:	1.251 g/cm³
Melting Point:	141-146°C(lit.)
Boiling Point:	360.7 °C at 760 mmHg
Flash Point:	143.9 °C
Solubility:	18mg/L at 24℃
Appearance:	white to pinkish yellow crystalline powder (est)
Hazard Symbols:	R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:	36/37/38
Safety:	26-36
PSA:	66.76000
LogP:	1.50120

Synthetic route

: 4707-46-4
2,4-dihydroxy-3,6-dimethylbenzoic acid

: 74-88-4
methyl iodide

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
Stage #1: 2,4-dihydroxy-3,6-dimethylbenzoic acid With potassium hydrogencarbonate In N,N-dimethyl-formamide at 40℃; for 0.166667h; Inert atmosphere; Stage #2: methyl iodide In N,N-dimethyl-formamide for 1.41667h; Inert atmosphere;	90.4%

: methyl 4-hydroxy-3,6-dimethyl-2-oxycyclohex-3-enecarboxylate

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
With copper(II) choride dihydrate; sodium chloride In acetonitrile at 85℃; for 5h;	88.7%
With copper(II) choride dihydrate; sodium chloride In acetonitrile at 85℃; for 5h;	88.7%
With copper(II) choride dihydrate; sodium chloride In acetonitrile at 85℃; for 5h;	88.7%
With copper(II) choride dihydrate; sodium chloride In acetonitrile at 85℃; for 5h;	88.7%
With copper(II) choride dihydrate; sodium chloride In acetonitrile at 85℃; for 5h;	88.7%

: 67-56-1
methanol

: 31581-32-5
ethyl 2,4-dihydroxy-3,6-dimethylbenzoate

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
With sodium methylate for 24h; transesterification; Heating;	84%

: 34874-90-3
methyl haematommate

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
With hydrogenchloride; mercury; zinc In methanol Reduction;	78%
With hydrogenchloride; amalgamated zinc
Multi-step reaction with 2 steps 1: sodium iodide; potassium carbonate; acetone 2: Hydrogenation View Scheme
Multi-step reaction with 2 steps 1: sodium iodide; potassium carbonate; acetone 2: Hydrogenation View Scheme

: 127-19-5
N,N-dimethyl acetamide

: 75950-51-5
methyl 3,5-dioxo-4-methylhexanoate

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
With lithium diisopropyl amide for 10h; Product distribution; Ambient temperature; other time, reagents ratio;	36%

: 19104-04-2
methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
In methanol; water	18%

Cu2 O: Cu2 O

: methyl 3,6-dimethyldihydro-β-resorcylate

: 19104-04-2
methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
With hydrogenchloride In methanol	10%

...Expand

: 186581-53-3, 908094-01-9
diazomethane

: 4707-46-4
2,4-dihydroxy-3,6-dimethylbenzoic acid

: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

Conditions

Conditions	Yield
With diethyl ether
In diethyl ether

: 67-56-1
methanol

: 479-16-3
chloroatranorin

A: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

B: methyl chlorohaemmatommate

Conditions

Conditions	Yield
at 155℃;

...Expand

: 64-17-5
ethanol

: 479-20-9
atranorin

A: 4707-47-5
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

B: 39503-14-5
ethyl hematommate

Conditions

Conditions	Yield
With alkali at 150℃; im Rohr;

...Expand

Raw Materials

19104-04-2

616-38-6

479-20-9

34874-90-3

64-19-7

64-17-5

31581-32-5

479-16-3

Downstream Products

488-87-9

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Specification

The Methyl 2,4-dihydroxy-3,6-dimethylbenzoate, with the CAS registry number 4707-47-5 and EINECS registry number 225-193-0, is also called 2,4-Dihydroxy-3,6-dimethyl-benzoic acid methyl ester. The molecular formula of the chemical is C₁₀H₁₂O₄. And the chemical belongs to the following product categories: Alphabetical Listings; Flavors and Fragrances; M-N.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 84.52; (6)ACD/BCF (pH 7.4): 79.68; (7)ACD/KOC (pH 5.5): 833.35; (8)ACD/KOC (pH 7.4): 785.6; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 51.43 cm³; (15)Molar Volume: 156.7 cm³; (16)Polarizability: 20.39×10^-24cm³; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.251 g/cm³; (19)Flash Point: 143.9 °C; (20)Enthalpy of Vaporization: 63.03 kJ/mol; (21)Boiling Point: 360.7 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-05 mmHg at 25°C.

Preparation of Methyl 2,4-dihydroxy-3,6-dimethylbenzoate: This chemical can be prepared by 3-formyl-2,4-dihydroxy-6-methyl-benzoic acid methyl ester. The reaction will need reagent Zn(Hg) and HCl, and the menstruum methanol. The yield is about 16%.

Uses of Methyl 2,4-dihydroxy-3,6-dimethylbenzoate: It can react with 2,4-dimethoxy-3,6-dimethyl-benzoic acid to produce 4-(2,4-dimethoxy-3,6-dimethyl-benzoyloxy)-2-hydroxy-3,6-dimethyl-benzoic acid methyl ester. This reaction will need reagent (CF₃-CO)₂O, and the menstruum toluene. The temperature of the reaction is 20°C, and the yield is about 69%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1c(cc(O)c(c1O)C)C
(2)InChI: InChI=1/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
(3)InChIKey: UUQHKWMIDYRWHH-UHFFFAOYAK