ContaminantDB: 1-p-Menthen-3-one

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:45:14 UTC

Update Date

2016-11-09 01:18:12 UTC

Accession Number

CHEM026040

Identification

Common Name

1-p-Menthen-3-one

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀N₄O₄

Average Molecular Mass

332.354 g/mol

Monoisotopic Mass

332.148 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(2,4-dinitrophenyl)-2-[(1Z)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ylidene]hydrazine

Traditional Name

1-(2,4-dinitrophenyl)-2-[(1Z)-6-isopropyl-3-methylcyclohex-2-en-1-ylidene]hydrazine

SMILES

CC(C)C1CCC(C)=C\C1=N/NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C16H20N4O4/c1-10(2)13-6-4-11(3)8-15(13)18-17-14-7-5-12(19(21)22)9-16(14)20(23)24/h5,7-10,13,17H,4,6H2,1-3H3/b18-15+

InChI Key

DIJWSVXPJDGEIA-OBGWFSINSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
P-menthane monoterpenoid
Nitrobenzene
Nitroaromatic compound
Phenylhydrazine
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Organic oxoazanium
Hydrazone
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic zwitterion
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	0.0045 g/L	ALOGPS
logP	4.48	ALOGPS
logP	5.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.73 m³·mol⁻¹	ChemAxon
Polarizability	34.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-547f6775cce0d5ae8598	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvi-8209000000-f370bd8b6487c8bfcc53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8290000000-7725e279c470e4228777	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0209000000-1e9a2fbb412f79d59bf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0109000000-6720f09c10afee9e6d42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-0900000000-273df523f940afaa8297	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

HMDB0302750

FooDB ID

FDB006045

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

7876720

ChEBI ID

Not Available

PubChem Compound ID

9602598

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-p-Menthen-3-one (CHEM026040)

Structure for CHEM026040: 1-p-Menthen-3-one