p-Methoxyphenethyl acetate
PubChem CID
89741
Structure
Molecular Formula
Synonyms
- 2-(4-methoxyphenyl)ethyl acetate
- 22532-51-0
- p-Methoxyphenethyl acetate
- 4-Methoxyphenethyl acetate
- Benzeneethanol, 4-methoxy-, acetate
Molecular Weight
194.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Description
O-Methyltyrosol acetate is an alcohol and a member of phenols.
p-Methoxyphenethyl acetate has been reported in Pichia membranifaciens with data available.
Chemical Structure Depiction
2-(4-methoxyphenyl)ethyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H14O3/c1-9(12)14-8-7-10-3-5-11(13-2)6-4-10/h3-6H,7-8H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
OBGXWJYYWCNXIT-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)OCCC1=CC=C(C=C1)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H14O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
22532-51-0
- 2-(4-methoxyphenyl)ethyl acetate
- 22532-51-0
- p-Methoxyphenethyl acetate
- 4-Methoxyphenethyl acetate
- Benzeneethanol, 4-methoxy-, acetate
- O-Methyltyrosol acetate
- EINECS 245-057-4
- 4-Methoxyphenethylacetate
- AI3-05676
- 4-methoxyphenylethyl acetate
- SCHEMBL3815839
- DTXSID80177047
- CHEBI:205881
- Phenethyl alcohol,p-methoxy-,acetate
- NSC190962
- NSC-190962
- DB-250644
- NS00027207
- Q63398237
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
2.3
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
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
35.5 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
171
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)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI M-52
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
134 99.99
121 40.80
135 12
119 12
43 10.40
License
CC BY-NC-SA
Accession ID
Authors
ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
Instrument
HITACHI M-52
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 25 eV
Top 5 Peaks
134 999
121 408
119 120
135 120
43 104
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 Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
The Australian Inventory of Industrial Chemicals
Chemical: Benzeneethanol, 4-methoxy-, acetate
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OBGXWJYYWCNXIT-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Australian Industrial Chemicals Introduction Scheme (AICIS)Benzeneethanol, 4-methoxy-, acetatehttps://services.industrialchemicals.gov.au/search-inventory/
- 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/Benzeneethanol, 4-methoxy-, 1-acetatehttps://commonchemistry.cas.org/detail?cas_rn=22532-51-0
- ChemIDplusp-Methoxyphenethyl acetatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0022532510ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxp-Methoxyphenethyl acetatehttps://comptox.epa.gov/dashboard/DTXSID80177047CompTox 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-noticep-methoxyphenethyl acetatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.040.946
- ChEBIO-Methyltyrosol acetatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:205881
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/p-Methoxyphenethyl acetatehttps://www.wikidata.org/wiki/Q63398237LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsO-Methyltyrosol acetatehttps://www.npatlas.org/explore/compounds/NPA017700The Natural Products Atlas Classificationhttps://www.npatlas.org/
- MassBank Europe2-(4-METHOXYPHENYL)ETHYL ACETATEhttps://massbank.eu/MassBank/Result.jsp?inchikey=OBGXWJYYWCNXIT-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
- SpectraBase2-(4-Methoxyphenyl)ethyl acetatehttps://spectrabase.com/spectrum/7P5ctSajT7C
- Metabolomics WorkbenchO-Methyltyrosol acetatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=101568
- 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/
- Wikidatap-Methoxyphenethyl acetatehttps://www.wikidata.org/wiki/Q63398237
- 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/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390287885https://pubchem.ncbi.nlm.nih.gov/substance/390287885
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