ContaminantDB: Menadiol dibutyrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:28:13 UTC

Update Date

2016-11-09 01:18:23 UTC

Accession Number

CHEM027057

Identification

Common Name

Menadiol dibutyrate

Class

Small Molecule

Description

Prothrombogenic vitamin.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Menadiol dibutyric acid	Generator
1,4-Naphthalenediol, 2-methyl-, dibutyrate	HMDB
2-Methyl-1,4-naphthalenediol dibutyrate	HMDB
2-Methyl-1,4-naphthohydrochinon-dibutyrat	HMDB
Karan	HMDB
Karanum	HMDB
Menadiol-dibutyrat	HMDB
Vitamin K4-dibutyrat	HMDB
4-(Butanoyloxy)-3-methylnaphthalen-1-yl butanoic acid	Generator

Chemical Formula

C₁₉H₂₂O₄

Average Molecular Mass

314.376 g/mol

Monoisotopic Mass

314.152 g/mol

CAS Registry Number

53370-44-8

IUPAC Name

4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate

Traditional Name

4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate

SMILES

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

InChI Identifier

InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3

InChI Key

TUWJQNVAGYRRHA-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Fatty acid ester
Fatty acyl
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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	4.65	ALOGPS
logP	4.98	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-6.9	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	8	ChemAxon
Refractivity	88.27 m³·mol⁻¹	ChemAxon
Polarizability	34.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-6790000000-1092f07e4c72d581c452	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01dj-4195000000-d5a6fb0b943b448caeb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-9670000000-73096ab8328ffa47a734	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-7910000000-d4d2b0af601a2ef369ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-2097000000-c874e8c41519e9d4fcfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-4391000000-aaa350fbb7a7e17bf8de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-6920000000-44c0f194382ee892b39a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0097000000-2a7f5eabcb6ad9abd81f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054k-0491000000-b83d149038432090a782	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-4930000000-9688bd4f5c14a9a04231	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0119000000-2b92502a9f5b5a87134a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0arc-4590000000-0ed1a45087cdf17f4d2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-5930000000-94b15807bda420fd6e48	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032726

FooDB ID

FDB010687

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

37223

ChEBI ID

Not Available

PubChem Compound ID

40747

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Menadiol dibutyrate (CHEM027057)

Structure for CHEM027057: Menadiol dibutyrate