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Showing NP-Card for 4'-Methoxyacetophenone (NP0000698)

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Record Information
Version1.0
Created at2012-09-11 17:50:33 UTC
Updated at2024-04-19 10:01:55 UTC
NP-MRD IDNP0000698
Secondary Accession NumbersNone
Natural Product Identification
Common Name4'-Methoxyacetophenone
Description4'-Methoxyacetophenone is found in alcoholic beverages. 4'-Methoxyacetophenone is a trace constituent of oil of Piper longum (long pepper). 4'-Methoxyacetophenone is present in cranberry (Vaccinium oxycoccus) and other fruits, tomato, anise (Pimpinella anisum), grilled and roasted beef and sherry. 4'-Methoxyacetophenone is a flavouring ingredient and adjuvant; useful in vanilla, nut, tobacco and butter flavour.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0000698 (4'-Methoxyacetophenone)

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3D MOL for NP0000698 (4'-Methoxyacetophenone)

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3D SDF for NP0000698 (4'-Methoxyacetophenone)

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3D-SDF for NP0000698 (4'-Methoxyacetophenone)

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PDB for NP0000698 (4'-Methoxyacetophenone)

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3D PDB for NP0000698 (4'-Methoxyacetophenone)

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SMILES for NP0000698 (4'-Methoxyacetophenone)

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INCHI for NP0000698 (4'-Methoxyacetophenone)

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View in JSmol
Synonyms
ValueSource
4-AcetylanisoleChEBI
4-Methoxyphenyl methyl ketoneChEBI
AcetanisoleChEBI
1-(4-Methoxyphenyl)ethanoneHMDB
1-(4-Methoxyphenyl)-ethanoneHMDB
4'-Methoxy-acetophenoneHMDB
4-Methoxy-acetophenoneHMDB
4-MethoxyacetophenoneHMDB
FEMA 2005HMDB
LinarodinHMDB
p-AcetylanisoleHMDB
p-MethoxyacetophenoneHMDB
p-MetoxyacetophenoneHMDB
Para-methoxyacetophenoneHMDB
Chemical FormulaC9H10O2
Average Mass150.1745 Da
Monoisotopic Mass150.06808 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number100-06-1
SMILESNot Available
InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChI KeyNTPLXRHDUXRPNE-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
Predicted Spectra
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Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies nephrolepis
Anethum foeniculumPlant
Cannabis sativaCannabisDB
      Not Available
Chuquiraga spinosa
Foeniculum vulgare
Mentha x piperitaFooDB
Mitracarpus hirtus
Paeonia lactiflora
Photinia melanocarpa
Pimpinella anisumPlant
Piper longumPlant
Pulicaria paludosa
Scutellaria baicalensis
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Tanacetum sinaicum
Vaccinium oxycoccosPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point38 - 39 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.74Not Available
Predicted PropertiesNot Available
HMDB IDHMDB0032570
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010502
KNApSAcK IDNot Available
Chemspider ID13835344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7476
PDB IDNot Available
ChEBI ID86567
Good Scents IDNot Available
References
General References
  1. Gul HI, Kucukoglu K, Yamali C, Bilginer S, Yuca H, Ozturk I, Taslimi P, Gulcin I, Supuran CT: Synthesis of 4-(2-substituted hydrazinyl)benzenesulfonamides and their carbonic anhydrase inhibitory effects. J Enzyme Inhib Med Chem. 2016 Aug;31(4):568-73. doi: 10.3109/14756366.2015.1047359. Epub 2015 Jun 5. [PubMed:26044365 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .