Showing Compound Acetomenaphthone (FDB010686)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:15 UTC

Update date

2015-07-20 22:34:47 UTC

Primary ID

FDB010686

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Acetomenaphthone

Description

Acetomenaphthone belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Acetomenaphthone.

CAS Number

573-20-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1, 4-Diacetoxy-2-methylnaphthalene	HMDB
1,4-Diacetoxy-2-methylnaphthalene	HMDB
1,4-Naphthalenediol, 2-methyl-, diacetate	HMDB
2-Methyl-1,4-naphthohydroquinone diacetate	HMDB
2-Methyl-1,4-naphthylene diacetate	HMDB
Acetomenadione	HMDB
Acetomenaphthone	HMDB
Acetomenaphthone, ban	HMDB
Adaprin	HMDB
Davitamon-K	HMDB
Davitamon-K-oral	HMDB
Kapilin	HMDB
Kapilon	HMDB
Kappaxan	HMDB
Kativ powder	HMDB
Kayvite	HMDB
Menadiol di(acetate)	HMDB
Menadiol diacetate	HMDB
Pafavit	HMDB
Prokayvit oral	HMDB
Vitamin K diacetate	HMDB
Vitamin K4	HMDB
Vitavel K	HMDB
Acetomenaphthone [ban]	biospider
Acetomenaphthone, BAN	db_source
Acetomenaphtone	biospider
Acetomenaphtone (jan)	biospider
Davitamon-k	biospider
Davitamon-k-oral	biospider
Vitamin k diacetate	biospider
Vitavel k	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.81 m³·mol⁻¹	ChemAxon
Polarizability	27.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H14O4

IUPAC name

4-(acetyloxy)-2-methylnaphthalen-1-yl acetate

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 Key

RYWSYCQQUDFMAU-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C12

Average Molecular Weight

258.2693

Monoisotopic Molecular Weight

258.089208936

Classification

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

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 Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Drug

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.76%; H 5.46%; O 24.78%	DFC
Melting Point	Mp 113°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Acetomenaphthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00xu-6950000000-0db0575f6d228d129527	Spectrum
Predicted GC-MS	Acetomenaphthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Acetomenaphthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aos-0390000000-2d3cc117ce6614e41bf5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0930000000-f53f52c204bca999966d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-1900000000-31f411e71caf3c577924	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-1190000000-d01ca5d80719fbda3e69	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-3490000000-5845c311fb189bd98ad4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-5910000000-eb6af5529eb5eec359cd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-c2a50a42dfada53572a9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-0090000000-9b6dfe813fbc01007572	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2920000000-1092c524f0bcb81a10cb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-0290000000-9b4cf42e8185f36ccba3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0900000000-a8fabceb81e382386be0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0900000000-c72efa45261a1bd802de	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10835

ChEMBL ID

CHEMBL1479848

KEGG Compound ID

Not Available

Pubchem Compound ID

11310

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32725

CRC / DFC (Dictionary of Food Compounds) ID

FNQ48-J:FNQ54-I

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Acetomenaphthone (FDB010686)

Structure for FDB010686 (Acetomenaphthone)