621-23-8
Product Name:
1,3,5-Trimethoxybenzene
Formula:
C9H12O3
Synonyms:
Phloroglucinol trimethyl ether
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White crystalline solid; [MSDSonline] |
|---|---|
| Collision Cross Section | 130.6 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Kovats Retention Index | 1384.8 |
| Chemical Classes | Other Classes -> Ethers, Other |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 168.19 g/mol |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 168.078644241 g/mol |
| Monoisotopic Mass | 168.078644241 g/mol |
| Topological Polar Surface Area | 27.7 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 91.2 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
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.