(S)-(+)-alpha-Methoxyphenylacetic acid
PubChem CID
643325
Structure
Molecular Formula
Synonyms
- 26164-26-1
- (S)-(+)-alpha-Methoxyphenylacetic acid
- (S)-2-Methoxy-2-phenylacetic acid
- (S)-alpha-methoxyphenylacetic acid
- (2S)-2-methoxy-2-phenylacetic acid
Molecular Weight
166.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-01-25
- Modify:2025-01-18
See also: Methoxyphenylacetic acid (annotation moved to).
Chemical Structure Depiction
COD Number
Associated Article
Hartung, Jens; Špehar, Kristina; Svoboda, Ingrid; Fuess, Hartmut. 2-Methoxy-2-phenylacetic acid. Acta Crystallographica Section E 2004;60(1):o95-o96. DOI: 10.1107/S1600536803028228
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
10.093 Å
b
7.123 Å
c
12.270 Å
α
90.00 °
β
110.400 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.1055
(2S)-2-methoxy-2-phenylacetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)/t8-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DIWVBIXQCNRCFE-QMMMGPOBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CO[C@@H](C1=CC=CC=C1)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H10O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 26164-26-1
- (S)-(+)-alpha-Methoxyphenylacetic acid
- (S)-2-Methoxy-2-phenylacetic acid
- (S)-alpha-methoxyphenylacetic acid
- (2S)-2-methoxy-2-phenylacetic acid
- (s)-methoxyphenylacetic acid
- (s)-(+)-a-methoxyphenylacetic acid
- MFCD00064216
- (S)-(+)-Methoxyphenylacetic acid
- VL35DS7HGX
- Methoxy(phenyl)acetic acid #
- (S)-(+)-|A-Methoxyphenylacetic acid
- Methoxyphenylacetic acid, (+)-
- (S)-(+)-?-Methoxyphenylacetic acid
- Benzeneacetic acid, .alpha.-methoxy-, (S)-
- SCHEMBL103235
- (S)-alpha-methoxyphenylaceticacid
- AKOS015850996
- (S)-METHOXY(PHENYL)ACETIC ACID
- S)-(+)-O-METHYLMANDELIC ACID
- (S)-(+)-alpha-methoxyphenyl acetic acid
- (S)-alpha-methoxy-alpha-phenylacetic acid
- 1262285-01-7
- AS-20126
- L-.ALPHA.-METHOXYPHENYLACETIC ACID
- (+)-2-METHOXY-2-PHENYLACETIC ACID
- (S)-(+)- alpha -Methoxyphenylacetic Acid
- DB-007988
- DB-353654
- CS-0059225
- M0829
- NS00084290
- (+)-.ALPHA.-METHOXYPHENYLACETIC ACID
- (S)-(+)-alpha-Methoxyphenylacetic acid, 99%
- EN300-7375422
- BENZENEACETIC ACID, .ALPHA.-METHOXY-, (.ALPHA.S)-
- (S)-(+)-alpha-Methoxyphenylacetic acid, for chiral derivatization, >=99.0%
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
166.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
166.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
166.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
150
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
1
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)
1D NMR Spectra
NIST Number
136000
Library
Main library
Total Peaks
24
m/z Top Peak
121
m/z 2nd Highest
77
m/z 3rd Highest
91
Thumbnail
Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
TCI Chemicals India Pvt. Ltd.
Catalog Number
M0829
Lot Number
CGN01-QICH
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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 Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Methoxyphenylacetic acid (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DIWVBIXQCNRCFE-QMMMGPOBSA-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/(+)-Methoxyphenylacetic acidhttps://commonchemistry.cas.org/detail?cas_rn=26164-26-1
- 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#linkingMETHOXYPHENYLACETIC ACID, (+)-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VL35DS7HGX
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- 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-lawBenzeneacetic acid, .alpha.-methoxy-, (S)-http://www.nist.gov/srd/nist1a.cfm
- NMRShiftDB
- SpectraBase(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/7TsaD6nqVJL(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/5qwTUYHGymh(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/a4rdUJ9V0W(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/TnmFVuuJnK(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/8RM98KcOdWz(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/4TkEWBsUnP5(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/Jz9CPKsSSMs(S)-(+)-alpha-Methoxyphenylacetic acidhttps://spectrabase.com/spectrum/HisXCmnPZuE
- 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/
- Wiley
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- 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 388411102https://pubchem.ncbi.nlm.nih.gov/substance/388411102
CONTENTS