2,4,5-Trimethoxystyrene
PubChem CID
152219
Structure
Molecular Formula
Synonyms
- 2,4,5-Trimethoxystyrene
- 17598-03-7
- 1-ethenyl-2,4,5-trimethoxybenzene
- 1,2,4-trimethoxy-5-vinylbenzene
- 2,4,5-Tms
Molecular Weight
194.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-25
Description
2,4,5-Trimethoxystyrene has been reported in Duguetia confinis, Duguetia eximia, and Duguetia staudtii with data available.
Chemical Structure Depiction
1-ethenyl-2,4,5-trimethoxybenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DAINMNHDGRVBQF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=CC(=C(C=C1C=C)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H14O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
17598-03-7
- 2,4,5-TMS
- 2,4,5-trimethoxystyrene
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
194.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
194.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
194.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
27.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
181
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Standard non-polar
1621
MoNA ID
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
195.084
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks
195.083542 100
180.060120 93.23
165.058228 63.06
150.052948 39.38
164.066818 20.17
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DAINMNHDGRVBQF-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ChemIDplus2,4,5-Trimethoxystyrenehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0017598037ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2,4,5-Trimethoxystyrenehttps://comptox.epa.gov/dashboard/DTXSID60170051CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database2,4,5-Trimethoxystyrenehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00036458
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/2,4,5-Trimethoxystyrenehttps://www.wikidata.org/wiki/Q83039900LOTUS Treehttps://lotus.naturalproducts.net/
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2,4,5-Trimethoxy-styrenehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase2,4,5-TRIMETHOXY-1-VINYLBENZENEhttps://spectrabase.com/spectrum/Ef4VESJHPoA
- Springer Nature
- Wikidata2,4,5-Trimethoxystyrenehttps://www.wikidata.org/wiki/Q83039900
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html2,4,5-trimethoxystyrenehttps://www.ncbi.nlm.nih.gov/mesh/67056257
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403700395https://pubchem.ncbi.nlm.nih.gov/substance/403700395
CONTENTS