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1,3,5-Trimethoxybenzene

1,3,5-Trimethoxybenzene structure

CAS No:
621-23-8
Formula:
C9H12O3
Chemical Name:
1,3,5-Trimethoxybenzene
Synonyms:
Benzene,1,3,5-trimethoxy-;1,3,5-Trimethoxybenzene;Phloroglucinol trimethyl ether;sym-Trimethoxybenzene;NSC 90060;2,4,6-Trimethoxybenzene
Categories:
Pharmaceutical Intermediates > Antineoplastics

Description

1,3,5-Trimethoxybenzene is a key component of the Chinese rose odor. 1,3,5-Trimethoxybenzene is synthesized in three successive methylation steps from phloroglucinol, the initial precursor. 1,3,5-Trimethoxybenzene is an effective sedative[1].

1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.

1,3,5-Trimethoxybenzene Basic Attributes

Molecular Weight：

168.19

Exact Mass：

168.19

BRN：

1307993

EC Number：

210-673-4

UNII：

00VJI3VG3D

NSC Number：

90060

DSSTox ID：

DTXSID0045963

HScode：

29093090

Characteristics

PSA：

27.7

XLogP3：

Appearance：

White to cream Crystalline Powder

Density：

1.0±0.1 g/cm3

Melting Point：

54.5 °C

Boiling Point：

255.5 °C

Flash Point：

186 °F

Refractive Index：

1.485

Water Solubility：

H2O: insoluble ;methanol: 0.1 g/mL, clear, colorless

Storage Conditions：

Store below +30°C.

Collision Cross Section：

130.6 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

Packing level：

III

Hazard category：

4.1

Transport codes：

1325

wgk germany：

hazard class code：

22-20/21/22

safety instructions：

24/25-36-26

RTECS Number：

DC2810000

Marks：

Xn,F

Hazard note：

Flammable Solid/Harmful

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H302-H319

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 99 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS. (See all compounds classified as Parasympatholytics.)

MeSH Entry Terms：

1,3,5-trimethoxybenzene

1,3,5-Trimethoxybenzene Use and Manufacturing

Uses

Used in medicine and organic synthesis intermediate

Manufacturing Info：

Benzene, 1,3,5-trimethoxy-: ACTIVE

Computed Properties

Molecular Weight:168.19
XLogP3:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:168.078644241
Monoisotopic Mass:168.078644241
Topological Polar Surface Area:27.7
Heavy Atom Count:12
Complexity:91.2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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