2,6-dimethoxyphenol CAS#: 91-10-1; 凯望编码 (ChemWhat Code): 1416946

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名2,6-dimethoxyphenol
IUPAC Name2,6-dimethoxyphenol  
分子结构structure of 2,6-dimethoxyphenol CAS 91-10-1
CAS编号 91-10-1
EINECS Number202-041-1
MDL NumberMFCD00064434
别名2,6-DIMETHOXYPHENOL
91-10-1
Syringol
Pyrogallol 1,3-dimethyl ether
Phenol, 2,6-dimethoxy-
2-Hydroxy-1,3-dimethoxybenzene
1,3-Dimethyl pyrogallate
1,3-Dimethoxy-2-hydroxybenzene
Aldrich
1,3-Di-o-methylpyrogallol
2,6-dimethoxy phenol
2,6-dimethoxy-phenol
Pyrogallol dimethylether
2,6-Dwumetoksyfenol
FEMA No. 3137
2,6-Dimethoxyphenyl
CHEBI:955
4UQT464H8K
DTXSID2052607
2,6-Dimethoxyphenol(Chunk or Granule or Flakes)
2,6-Dimethoxyphenol 99+%
2,6-Dwumetoksyfenol [Polish]
EINECS 202-041-1
MFCD00064434
UNII-4UQT464H8K
33-51-2
3DM
2,6-dimetoxyphenol
2,6-di-methoxyphenol
bmse010203
2,6-Dimethoxyphenol, 99%
SCHEMBL156388
CHEMBL109652
2,6-Dimethoxyphenol (syringol)
DTXCID0031180
FEMA 3137
2,6-DIMETHOXYPHENOL [FHFI]
Tox21_303953
2,6-DIMETHOXY PHENOL [FCC]
BDBM50409535
2,6-Dimethoxyphenol, >=98%, FG
AKOS000120263
CS-W003972
FS-1188
HY-W003972
2,6-Dimethoxyphenol, natural, >=96%
CAS-91-10-1
2,6-Dimethoxyphenol, analytical standard
NCGC00357187-01
BP-10363
D0639
FT-0631436
EN300-20299
F13351
A843720
Q421420
2,6-Dimethoxyphenol Pyrogallol 1,3-dimethyl ether
Q-200214
Z104477654
25511-61-9
分子式C8H10O3 
分子量154.16
InChIInChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
InChI KeyKLIDCXVFHGNTTM-UHFFFAOYSA-N 
Isomeric SMILESCOC1=C(C(=CC=C1)OC)O  
Patent Information
Patent IDTitlePublication Date
WO2023/139053ARTHROPOD CONTROL COMPOSITIONS2023
CN1165147275-fluoro-2,4-dioxo-3,4-dihydropyrimidine acetate derivative and preparation method and application thereof2023
WO2022/226416MONOMERIC AND POLYMERIC COMPOSITIONS AND METHODS OF PRODUCING AND USING THE SAME2022
CN115536498Method for oxidative coupling of substituted phenol under catalysis of butanedione2022
CN112209975Method for preparing aromatic substances and small-molecular alcohols through catalysis of lignocellulose in one step2011

Physical Data

AppearanceWhite or off-white lyophilized powder
Melting Point, °C Solvent (Melting Point)
50
49 – 51
56 – 61
53 – 55
46 – 47
56 – 57
97 – 98diethyl ether
Boiling Point, °CPressure (Boiling Point), Torr
262
133 – 13417
102 – 1032
262.7
Description (Association (MCS))Solvent (Association (MCS))Partner (Association (MCS))
UV/VIS spectrum of the complexCH2Cl2benzoquinone

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
Chemical shifts, Spectrum1Hdimethylsulfoxide-d680
Chemical shifts, Spectrum13Cdimethylsulfoxide-d680
Chemical shifts, Spectrum1Hchloroform-d1400
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrum
Bandsneat (no solvent, solid phase)
Bandstetrachloromethane
SpectrumCCl4
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
470
water264, 273, 280
Spectrummethanol
Spectrumhexane

Route of Synthesis (ROS)

Route of Synthesis (ROS) of2,6-dimethoxyphenol CAS 91-10-1

Route of Synthesis (ROS) of 2,6-dimethoxyphenol CAS 91-10-1

ConditionsYield
With hydrogen In decane at 349.84℃; under 22502.3 Torr; for 3h; Temperature; Autoclave;

Experimental Procedure
General procedure: Take 0.05g of catalyst and place it in the autoclave batch reactor, and then add 0.50g of 2,6-dimethoxyphenol and 10ml of n-decane into the autoclave batch reactor. The reactor was sealed, and the reactor was purged with nitrogen for 3 times, and then 3.0 MPa hydrogen was introduced. The temperature of the reactor was raised to 573K, and the stirring rate was 700 rpm and the reaction was continued for 2 hours.		95.6%
With hydrogen In water at 160℃; for 6h;

Experimental Procedure
To 1 g syringol in 40 ml of H20, HRO/H-β catalyst (100 mg) was added in a reactor vessel. The reactor vessel was then heated at 160 °C and H2 was added at a flow rate of 10 ml/min though a mass flow controller (MFC) for 6 h under stirring. After completion of the reaction, the catalyst was separated by using centrifuge and the obtained clear product mixture was analyzed by GC-MS. The reaction gave 100% conversion of guaiacol with 80% yield ofcyclohexanol.		80%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement CodesP264, P270, P301+P317, P330, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

No data available

Druglikeness
Lipinski rules component
分子量154.166
logP1.178
HBA0
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)38.69
Rotatable Bond (RotB)2
Matching Veber Rules2
Quantitative Results
1 of 265Comment (Pharmacological Data)Bioactivities present
ReferenceProcess for producing alkylphenols
2 of 265Comment (Pharmacological Data)Bioactivities present
Reference Process for producing alkylphenols
3 of 265Comment (Pharmacological Data)Bioactivities present
ReferenceCannabinoids selective for the CB2 receptor
4 of 265Comment (Pharmacological Data)Bioactivities present
ReferenceStructure-activity relations in an imidazoline series prepared for their analgesic properties.
Use Pattern
2,6-dimethoxyphenol CAS 91-10-1 can be used as a preservative to protect wood, paper, and other materials from microbial and fungal degradation. Volatile flavor constituents in shoyu (soy sause), wine and wood smoke. Used for the measure of laccase activity.

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