m-Phenoxybenzyl acetate
PubChem CID
170904
Structure
Molecular Formula
Synonyms
- m-Phenoxybenzyl acetate
- 3-phenoxybenzyl acetate
- 50789-44-1
- Benzenemethanol, 3-phenoxy-, acetate
- Benzenemethanol, 3-phenoxy-, 1-acetate
Molecular Weight
242.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-08
- Modify:2025-01-11
Chemical Structure Depiction
(3-phenoxyphenyl)methyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H14O3/c1-12(16)17-11-13-6-5-9-15(10-13)18-14-7-3-2-4-8-14/h2-10H,11H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
XPHQNMNGUGOWGU-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(=O)OCC1=CC(=CC=C1)OC2=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)
53874-69-4
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
3.5
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
258
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)
Semi-standard non-polar
1918
NIST Number
365386
Library
Main library
Total Peaks
133
m/z Top Peak
200
m/z 2nd Highest
242
m/z 3rd Highest
89
Thumbnail
NIST Number
368971
Library
Replicate library
Total Peaks
103
m/z Top Peak
200
m/z 2nd Highest
242
m/z 3rd Highest
89
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
EPA TSCA Commercial Activity Status
Benzenemethanol, 3-phenoxy-, 1-acetate: ACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XPHQNMNGUGOWGU-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Benzenemethanol, 3-phenoxy-, 1-acetatehttps://commonchemistry.cas.org/detail?cas_rn=50789-44-1
- ChemIDplusBenzenemethanol, 3-phenoxy-, 1-acetatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0050789441ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCABenzenemethanol, 3-phenoxy-, 1-acetatehttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxBenzenemethanol, 3-phenoxy-, 1-acetatehttps://comptox.epa.gov/dashboard/DTXSID50885920CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-noticem-phenoxybenzyl acetatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.051.587
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzenemethanol, 3-phenoxy-, acetatehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase3-Phenoxybenzyl acetatehttps://spectrabase.com/spectrum/Hv6z3bxRxRNPermethrin-A AChttps://spectrabase.com/spectrum/8H8jgD3sJv6
- 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/
- WikidataBenzenemethanol, 3-phenoxy-, 1-acetatehttps://www.wikidata.org/wiki/Q82864624
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403425055https://pubchem.ncbi.nlm.nih.gov/substance/403425055
CONTENTS