Verbutin
PubChem CID
11458968
Structure
Molecular Formula
Synonyms
- Verbutin
- 185676-84-0
- 4-(1-But-2-ynoxyethyl)-1,2-dimethoxybenzene
- SCHEMBL3649536
- DTXSID40466560
Molecular Weight
234.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-26
- Modify:2025-01-25
Chemical Structure Depiction
4-(1-but-2-ynoxyethyl)-1,2-dimethoxybenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C14H18O3/c1-5-6-9-17-11(2)12-7-8-13(15-3)14(10-12)16-4/h7-8,10-11H,9H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LABQLTFAPITERI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC#CCOC(C)C1=CC(=C(C=C1)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H18O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
185676-84-0
- MB 599
- verbutin
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
234.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.5
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
234.125594432 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
234.125594432 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
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
276
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
1
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)
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.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
New Zealand EPA Inventory of Chemical Status
Benzene, 4-1-(2-butynyloxy)ethyl-1,2-dimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LABQLTFAPITERI-UHFFFAOYSA-N
- EPA DSSTox4-[1-(2-Butyn-1-yloxy)ethyl]-1,2-dimethoxybenzenehttps://comptox.epa.gov/dashboard/DTXSID40466560CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- New Zealand Environmental Protection Authority (EPA)LICENSEThis work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.https://www.epa.govt.nz/about-this-site/general-copyright-statement/Benzene, 4-1-(2-butynyloxy)ethyl-1,2-dimethoxy-https://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- Wikidata4-{1-[(But-2-yn-1-yl)oxy]ethyl}-1,2-dimethoxybenzenehttps://www.wikidata.org/wiki/Q82293150
- 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.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403707531https://pubchem.ncbi.nlm.nih.gov/substance/403707531
CONTENTS