ContaminantDB: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hydrazide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:17 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011820

Identification

Common Name

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hydrazide

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propanehydrazonate	Generator

Chemical Formula

C₁₇H₂₈N₂O₂

Average Molecular Mass

292.423 g/mol

Monoisotopic Mass

292.215 g/mol

CAS Registry Number

32687-77-7

IUPAC Name

3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanehydrazonic acid

Traditional Name

3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanehydrazonic acid

SMILES

CC(C)(C)C1=CC(CCC(O)=NN)=CC(=C1O)C(C)(C)C

InChI Identifier

InChI=1S/C17H28N2O2/c1-16(2,3)12-9-11(7-8-14(20)19-18)10-13(15(12)21)17(4,5)6/h9-10,21H,7-8,18H2,1-6H3,(H,19,20)

InChI Key

KMWIPXLIKIAZMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenol
Carboxylic acid hydrazide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.02 g/L	ALOGPS
logP	4.46	ALOGPS
logP	4.56	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.03	ChemAxon
pKa (Strongest Basic)	2.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.11 m³·mol⁻¹	ChemAxon
Polarizability	34.55 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1090000000-9bd6c9c1e1b93c38b1e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02bf-2090000000-9e3a0a4e7bb029f704d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gc0-3190000000-e54d8d87de7d675977e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-0090000000-c95043f8678f6bac99aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-3090000000-68c4e5d1ef3631685270	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9030000000-656cb62c01d8b69cec43	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

64865

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

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hydrazide (CHEM011820)

Structure for CHEM011820: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hydrazide