ContaminantDB: (±)-2-(1-Methylpropyl)-4,6-dinitrophenol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (6)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:20:16 UTC

Update Date

2026-03-25 19:41:35 UTC

Accession Number

CHEM003829

Identification

Common Name

(±)-2-(1-Methylpropyl)-4,6-dinitrophenol

Class

Small Molecule

Description

Acaricide and weed killer (±)-2-(1-Methylpropyl)-4,6-dinitrophenol belongs to the family of Nitrophenols and Derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms.

Contaminant Sources

Clean Air Act Chemicals
FooDB Chemicals
HPV EPA Chemicals
My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
Suspected Compounds - Waste Water
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Acaricide
Food Toxin
Herbicide
Metabolite
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,4-Dinitro-6-(1-methylpropyl)phenol	Kegg
2,4-Dinitro-6-(1-methyl-propyl)phenol	HMDB
2,4-Dinitro-6-sec-butylphenol	HMDB
2-(1-Methylpropyl)-4,6-dinitro-phenol	HMDB
2-(1-Methylpropyl)-4,6-dinitrophenol	HMDB
2-Sec-butyl-4,6-dinitro-phenol	HMDB
2-Sec-butyl-4,6-dinitrophenol	HMDB
2-[1-Methylpropyl]-4,6-dinitrophenol	HMDB
4,6-Dinitro-2-(1-methyl-N-propyl)phenol	HMDB
4,6-Dinitro-2-(1-methyl-propyl)phenol	HMDB
4,6-Dinitro-2-sec-butylphenol	HMDB
4,6-Dinitro-O-sec-butylphenol	HMDB
6-Sec-butyl-2,4-dinitrophenol	HMDB
Aatox	HMDB
Basanite	HMDB
Blaartox	HMDB
Butaphene	HMDB
Caldon	HMDB
Desicoil	HMDB
Dibutox	HMDB
Dinitrall	HMDB
Dinitrax	HMDB
Dinitro-3	HMDB
Dinitro-O-sec-butylphenol	HMDB
Dinitro-ortho-sec-butyl phenol	HMDB
Dinoseb	HMDB
Hivertox	HMDB
Kiloseb	HMDB
Nitropone c	HMDB
Premerge 3	HMDB
Sparic	HMDB
Spurge	HMDB
Subitex	HMDB
Tubotox	HMDB
Viruzona	HMDB
DNBP	HMDB
Dinitrobutylphenol	HMDB
Dinoseb triethanolamine salt	HMDB
Dinoseb ammonium salt	HMDB
Dinoseb ethanolamine salt	HMDB
Dinoseb sodium salt	HMDB

Chemical Formula

C₁₀H₁₂N₂O₅

Average Molecular Mass

240.213 g/mol

Monoisotopic Mass

240.075 g/mol

CAS Registry Number

88-85-7

IUPAC Name

2-(butan-2-yl)-4,6-dinitrophenol

Traditional Name

caldon

SMILES

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

InChI Identifier

InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

InChI Key

OWZPCEFYPSAJFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Dinitrophenol
Nitrobenzene
Phenylpropane
Nitroaromatic compound
Monocyclic benzene moiety
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dinitrophenol (CHEBI:83632 )
Nitrophenol herbicides (C14302 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	40 - 41 °C
Boiling Point	Not Available
Solubility	0.052 mg/mL at 25 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.24	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.87 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.48 m³·mol⁻¹	ChemAxon
Polarizability	22.23 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-3960000000-6b0becf4bf020989735b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3190000000-ac131bf9774102ce34a7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0950000000-8f610c6ca6ff1d22298b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0090000000-bf0cfd1a0d7f228201de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0090000000-161687259dcb3966cc81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0390000000-f9f4bfde78b8e758cdf3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0920000000-a1e67bb6c4fc57c2fe87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0910000000-292c58128b537d67030a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001l-0900000000-f8e4148fc9e904fa2e4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0090000000-bd2d9f56110eb56973ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0090000000-f4f033395fc8dbb10fdb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0390000000-515e5f3c61db958b4d4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0920000000-34b27038238796b1d5bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0910000000-2836c5f124a3a59d29ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-48d5607e19bf1383d4ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0930000000-ef4db394090021305f40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-000i-0390000000-04c9322e1446c50343a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-001i-0900000000-39ecd19b5bdb565fb22a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0a6r-0950000000-68ca0d0087a44d57d4d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-cf35e4ef3a0c09ee713e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000i-0390000000-08bec7260a0dfe2cbe48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-a1bfcc878714c1626483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-0090000000-88ab2abdf7bb3af9e14c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9230000000-02a36127044b161aae93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-96609411ef5b138e935d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-2e3892fe01a09407f6b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-5390000000-f01c35b43735ef795578	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-8980000000-bb9934812e8ee744b661	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)

No indication of carcinogenicity to humans (not listed by IARC).

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

HMDB0032559

FooDB ID

FDB010491

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

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.

(±)-2-(1-Methylpropyl)-4,6-dinitrophenol (CHEM003829)

Structure for CHEM003829: (±)-2-(1-Methylpropyl)-4,6-dinitrophenol