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2-(3-(4-Methylbenzoyl)phenyl)propanoic acid

PubChem CID
577332
Structure
2-(3-(4-Methylbenzoyl)phenyl)propanoic acid_small.png
2-(3-(4-Methylbenzoyl)phenyl)propanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 107257-20-5
  • 2-[3-(4-Methylbenzoyl)phenyl]propanoic acid
  • 2-(3-(4-Methylbenzoyl)phenyl)propanoic acid
  • rac-4'-Methyl Ketoprofen
  • UNII-V4267UCZ9S
Molecular Weight
268.31 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(3-(4-Methylbenzoyl)phenyl)propanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(4-methylbenzoyl)phenyl]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C17H16O3/c1-11-6-8-13(9-7-11)16(18)15-5-3-4-14(10-15)12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PXERNXYPPAUBJI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)C(C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C17H16O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

107257-20-5

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
268.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.5
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
268.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
268.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
54.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
355
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
121482
Library
Main library
Total Peaks
40
m/z Top Peak
119
m/z 2nd Highest
268
m/z 3rd Highest
91
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
JZ-1992-1274-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Acute Toxic
Health Hazard
Signal
Danger
GHS Hazard Statements

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

Precautionary Statement Codes

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

8 Literature

8.1 Chemical Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. European Chemicals Agency (ECHA)
    LICENSE
    Use 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-notice
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless 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
    2-(3-(4-METHYLBENZOYL)PHENYL)PROPANOIC ACID
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V4267UCZ9S
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    3-(4'-Methyl)benzoyl-.alpha.-methylbenzeneacetic acid
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    2-[3-(4-Methylbenzoyl)phenyl]propanoic acid
    https://spectrabase.com/spectrum/9P05u3jWqOd
    2-[3-(4-Methylbenzoyl)phenyl]propanoic acid
    https://spectrabase.com/spectrum/29QAYbQyln3
  6. Wikidata
    2-(3-(4-methylbenzoyl)phenyl)propanoic acid
    https://www.wikidata.org/wiki/Q27291514
  7. PubChem
  8. GHS Classification (UNECE)
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS