4-Methoxybenzyl benzoate
PubChem CID
10060281
Structure
Molecular Formula
Synonyms
- 4-Methoxybenzyl benzoate
- CHEMBL450043
- (4-methoxyphenyl)methyl Benzoate
- p-Methoxybenzyl benzoate
- 5ERG88J9JH
Molecular Weight
242.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-25
- Modify:2025-01-25
Chemical Structure Depiction
(4-methoxyphenyl)methyl benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H14O3/c1-17-14-9-7-12(8-10-14)11-18-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CSEIPVUFFJWROQ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
COC1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H14O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
24318-41-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
242.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
242.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
242.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
250
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-DX-300
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
121 99.99
105 52.50
242 46.60
77 46.10
137 26.60
License
CC BY-NC-SA
Accession ID
Authors
SAWADA M, THE INST. OF SCIENTIFIC AND INDUSTRIALRESEARCH OSAKA UNIV.
Instrument
JEOL JMS-DX-300
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks
121 999
105 525
242 466
77 461
137 266
License
CC BY-NC-SA
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 Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CSEIPVUFFJWROQ-UHFFFAOYSA-N
- 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking(4-Methoxyphenyl)methyl benzoatehttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/5ERG88J9JH
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe4-METHOXYBENZYL BENZOATEhttps://massbank.eu/MassBank/Result.jsp?inchikey=CSEIPVUFFJWROQ-UHFFFAOYSA-N
- 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
- SpectraBase4-Methoxybenzyl benzoatehttps://spectrabase.com/spectrum/BaXLzkIzmsg(4-methoxyphenyl)methyl benzoatehttps://spectrabase.com/spectrum/JiXWlmAyinI
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata(4-methoxyphenyl)methyl benzoatehttps://www.wikidata.org/wiki/Q63392423
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388643988https://pubchem.ncbi.nlm.nih.gov/substance/388643988
CONTENTS