ContaminantDB: MUSK, KETONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:18 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006841

Identification

Common Name

MUSK, KETONE

Class

Small Molecule

Description

4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone is listed in the EAFUS Food Additive Database (Jan 2001

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-Tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone	HMDB
1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene	HMDB
1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 9ci	HMDB
2,6-Dimethyl-3,5-dinitro-4-t-butylacetophenone	HMDB, MeSH
2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenone	HMDB
2,6-dinitro-3,5-DIMETHYL-4-acetyl-tert-butylbenzene	HMDB
2,6-dinitro-3,5-Dimethyl-4-acetyl-tertbutylbenzene	HMDB
2-Acetyl-5-tert-butyl-4,6-dinitroxylene	HMDB, MeSH
3,5-dinitro-2,6-Dimethyl-4-tert-butyl acetophenone	HMDB
3,5-dinitro-2,6-Dimethyl-4-tert-butylacetophenone	HMDB
4'-Tert-butyl-2', 6'-dimethyl-3',5'-dinitroacetophenone	HMDB
4'-Tert-butyl-2',6'-dimethyl-3',5'-dinitro-acetophenone	HMDB
4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenone	HMDB
4-Tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone	HMDB
4-Tert-butyl-2,6-dimethyl-3,5-dinitroactophenone	HMDB
4-Tert-butyl-3,5-dinitro-2,6-dimethylacetophenone	HMDB
Acetyl-dinitro-butyl-xylene	HMDB
dinitro-Tert-butylxylyl methyl ketone	HMDB
Ketone moschus	HMDB
Ketone musk	HMDB
Musk ketone	HMDB
1-(4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone	MeSH, HMDB

Chemical Formula

C₁₄H₁₈N₂O₅

Average Molecular Mass

294.303 g/mol

Monoisotopic Mass

294.122 g/mol

CAS Registry Number

81-14-1

IUPAC Name

1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one

Traditional Name

musk ketone

SMILES

CC(=O)C1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O

InChI Identifier

InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3

InChI Key

WXCMHFPAUCOJIG-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acetophenone
Nitrotoluene
Nitrobenzene
Phenylpropane
Nitroaromatic compound
Benzoyl
M-xylene
Xylene
Aryl alkyl ketone
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0046 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.98	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.83	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.86 m³·mol⁻¹	ChemAxon
Polarizability	28.99 Å³	ChemAxon
Number of Rings	1	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-1390000000-d4f2203212989523e372	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-1390000000-d4f2203212989523e372	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-055f-9760000000-65f9a673b6096b2ce8aa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0900000000-b3f8528783ed61b3801d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0fl0-0390000000-21b8ddc73f221dcb78a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-79dceec85846e2212ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-8d8a5fc4cde1322ecfa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007a-0090000000-c490e29807813b8df33f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-1090000000-f9ec8f13c60f4e39a3db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-12160537c076be60653d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-dff17135298f99f3e6b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000m-1090000000-8ad04d35f883d043a24f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-7ca3d7ee8df5360f09c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-7ca3d7ee8df5360f09c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0090000000-7ca3d7ee8df5360f09c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-196a15ef703933e5f1cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-196a15ef703933e5f1cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0090000000-196a15ef703933e5f1cf	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

HMDB0031865

FooDB ID

FDB008549

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

6417

ChEBI ID

Not Available

PubChem Compound ID

6669

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.

MUSK, KETONE (CHEM006841)

Structure for CHEM006841: MUSK, KETONE