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1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

PubChem CID
13308867
Structure
1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one_small.png
1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
  • 1-(5-acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
  • 62458-64-4
  • DTXSID30536185
  • CHEBI:168687
Molecular Weight
220.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-02-01
Description
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone is an aromatic ketone.
1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one has been reported in Smallanthus sonchifolius and Helichrysum argyrophyllum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-8,15H,6H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SXPHHWILAWXFLE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H16O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 HMDB ID

2.3.5 Nikkaji Number

2.3.6 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
220.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
220.109944368 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
220.109944368 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
54.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
270
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

3.2.2 Melting Point

94.5 - 96 °C

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
K-110-300-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 Human Metabolite Information

7.1.1 Cellular Locations

Membrane

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Disease Co-Occurrences in Literature

9 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

10 Classification

10.1 ChEBI Ontology

10.2 NORMAN Suspect List Exchange Classification

10.3 LOTUS Tree

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The 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/
    1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
    https://commonchemistry.cas.org/detail?cas_rn=62458-64-4
  2. EPA DSSTox
    1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
    https://comptox.epa.gov/dashboard/DTXSID30536185
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
    http://www.hmdb.ca/metabolites/HMDB0032589
  4. ChEBI
    1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:168687
  5. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
    https://www.wikidata.org/wiki/Q82410773
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. KNApSAcK Species-Metabolite Database
  8. SpectraBase
    1-Butanone, 1-(5-acetyl-2-hydroxyphenyl)-3-methyl-
    https://spectrabase.com/spectrum/JfNMI5Ums0R
  9. Springer Nature
  10. Wikidata
    1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
    https://www.wikidata.org/wiki/Q82410773
  11. PubChem
  12. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS