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227714

3,4,5-Trimethoxytoluene

Name: 3,4,5-Trimethoxytoluene
Brand: ALDRICH

97%

Synonym(s):

5-Methylpyrogallol trimethyl ether

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About This Item

Linear Formula:

(CH₃O)₃C₆H₂CH₃

CAS Number:

6443-69-2

Molecular Weight:

182.22

UNSPSC Code:

12352100

NACRES:

NA.22

PubChem Substance ID:

24853648

EC Number:

229-239-0

Beilstein/REAXYS Number:

1953791

MDL number:

MFCD00008397

Assay:

97%

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Properties

Quality Level

100

assay

97%

refractive index

n20/D 1.523 (lit.)

bp

117-118 °C/5 mmHg (lit.)

mp

24-26 °C (lit.)

density

1.082 g/mL at 25 °C (lit.)

SMILES string

COc1cc(C)cc(OC)c1OC

InChI

1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

InChI key

KCIZTNZGSBSSRM-UHFFFAOYSA-N

Description

Application

3,4,5-Trimethoxytoluene was used as a substructure model compound in the reaction of trimethoprim with free available chlorine (i.e. HOCl).

flash_point_f

165.2 °F - closed cup

Storage Class

10 - Combustible liquids

wgk

WGK 1

flash_point_c

74 °C - closed cup

ppe

Eyeshields, Gloves, type N95 (US)

Regulatory Information

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Synthesis and biological evaluation of phenanthrenes as cytotoxic agents with pharmacophore modeling and ChemGPS-NP prediction as topo II inhibitors.

Chia-Lin Lee et al.

PloS one, 7(5), e37897-e37897 (2012-06-06)

In a structure-activity relationship (SAR) study, 3-methoxy-1,4-phenanthrenequinones, calanquinone A (6a), denbinobin (6b), 5-OAc-calanquinone A (7a) and 5-OAc-denbinobin (7b), have significantly promising cytotoxicity against various human cancer cell lines (IC(50) 0.08-1.66 µg/mL). Moreover, we also established a superior pharmacophore model for

Constituents of Asarum sieboldii with inhibitory activity on lipopolysaccharide (LPS)-induced NO production in BV-2 microglial cells.

Ah-Reum Han et al.

Chemistry & biodiversity, 5(2), 346-351 (2008-02-23)

Bioassay-guided fractionation of the root extract of Asarum sieboldii led to the isolation of the four active compounds (-)-sesamin (1), (2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide (2), kakuol (3), and '3,4,5-trimethoxytoluene' (=1,2,3-trimethoxy-5-methylbenzene; 4), in terms of inhibition of lipopolysaccharide (LPS)-induced nitric oxide (NO) production. Compounds

Aqueous chlorination of the antibacterial agent trimethoprim: reaction kinetics and pathways.

Michael C Dodd et al.

Water research, 41(3), 647-655 (2006-12-19)

Trimethoprim (TMP), one of the antibacterials most frequently detected in municipal wastewaters and surface waters, reacts readily with free available chlorine (i.e., HOCl) at pH values between 3 and 9 (e.g., the pH-dependent apparent second-order rate constant, k''(app)=5.6 x 10(1)M(-1)s(-1)

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Global Trade Item Number

SKU	GTIN
227714-10G	04061838780874