Showing Compound Musk Xylene (FDB029787)

Record Information

Version

1.0

Creation date

2011-10-02 06:38:02 UTC

Update date

2017-03-11 23:01:13 UTC

Primary ID

FDB029787

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Musk Xylene

Description

Musk Xylene, also known as xylene musk, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Musk Xylene is a musky tasting compound. Based on a literature review a significant number of articles have been published on Musk Xylene.

CAS Number

81-15-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene	ChEBI
2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene	ChEBI
2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene	ChEBI
2,4,6-trinitro-3,5-Dimethyl-tert-butylbenzene	MeSH
2,4,6-Trinitro-5-tert-butyl-m-xylene	ChEBI
5-Tert-butyl-2,4,6-trinitroxylene	ChEBI
Musk xylol	MeSH
Xylene musk	ChEBI

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	3.02	ALOGPS
logP	4.37	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	137.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.78 m³·mol⁻¹	ChemAxon
Polarizability	27.18 Å³	ChemAxon
Number of Rings	1	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

C12H15N3O6

IUPAC name

1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

InChI Identifier

InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3

InChI Key

XMWRWTSZNLOZFN-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O

Average Molecular Weight

297.264

Monoisotopic Molecular Weight

297.096085227

Classification

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Phenylpropane
Nitrotoluene
Nitroaromatic compound
Xylene
M-xylene
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:77320 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001l-9550000000-47416c497c6a8966cd1f	2014-09-20	View Spectrum
Predicted GC-MS	Musk Xylene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-0090000000-f620ffded56b493387ca	Spectrum
Predicted GC-MS	Musk Xylene, 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	splash10-0002-0090000000-30c4457a9d23fe3274f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0090000000-f16865b59b7ce72c87fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-1090000000-535c45af8686eca3511d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-ad592541c3e9fd20bd0f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-ba47e6fffee2c1baa38e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-0090000000-754958f36e68973c4653	2016-08-03	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62329

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

62329

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Showing 1 to 1 of 1 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Musk Xylene (FDB029787)

Structure for FDB029787 (Musk Xylene)