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Record Information
Version1.0
Created at2023-10-04 20:01:22 UTC
Updated at2023-10-04 20:02:03 UTC
NP-MRD IDNP0331907
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetomenaphthone
DescriptionAcetomenaphthone, also known as davitamon-K or acetomenadione, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Acetomenaphthone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
1, 4-Diacetoxy-2-methylnaphthaleneHMDB
1,4-Diacetoxy-2-methylnaphthaleneHMDB
1,4-Naphthalenediol, 2-methyl-, diacetateHMDB
2-Methyl-1,4-naphthohydroquinone diacetateHMDB
2-Methyl-1,4-naphthylene diacetateHMDB
AcetomenadioneHMDB
Acetomenaphthone, banHMDB
AdaprinHMDB
Davitamon-KHMDB
Davitamon-K-oralHMDB
KapilinHMDB
KapilonHMDB
KappaxanHMDB
Kativ powderHMDB
KayviteHMDB
Menadiol di(acetate)HMDB
Menadiol diacetateHMDB
PafavitHMDB
Prokayvit oralHMDB
Vitamin K diacetateHMDB
Vitamin K4HMDB
Vitavel KHMDB
AcetomenaphthoneHMDB
Chemical FormulaC15H14O4
Average Mass258.2693 Da
Monoisotopic Mass258.08921 Da
IUPAC Name4-(acetyloxy)-2-methylnaphthalen-1-yl acetate
Traditional Namevitamin K4
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
InChI KeyRYWSYCQQUDFMAU-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)BgnzkNot AvailableNot Available2023-10-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)BgnzkNot AvailableNot Available2023-10-04View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)BgnzkNot AvailableNot Available2023-10-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)BgnzkNot AvailableNot Available2023-10-04View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)BgnzkNot AvailableNot Available2023-10-04View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.01ALOGPS
logP2.69ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.81 m³·mol⁻¹ChemAxon
Polarizability27.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032725
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010686
KNApSAcK IDNot Available
Chemspider ID10835
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11310
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available