ContaminantDB: 2-ethylhexyl (3-isocyanatomethylphenyl)-carbamate

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:23:25 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045522

Identification

Common Name

2-ethylhexyl (3-isocyanatomethylphenyl)-carbamate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄N₂O₃

Average Molecular Mass

304.390 g/mol

Monoisotopic Mass

304.179 g/mol

CAS Registry Number

54634-94-5

IUPAC Name

N-[3-(isocyanatomethyl)phenyl][(2-ethylhexyl)oxy]carboximidic acid

Traditional Name

N-[3-(isocyanatomethyl)phenyl][(2-ethylhexyl)oxy]carboximidic acid

SMILES

CCCCC(CC)COC(O)=NC1=CC=CC(CN=C=O)=C1

InChI Identifier

InChI=1S/C17H24N2O3/c1-3-5-7-14(4-2)12-22-17(21)19-16-9-6-8-15(10-16)11-18-13-20/h6,8-10,14H,3-5,7,11-12H2,1-2H3,(H,19,21)

InChI Key

HZXOAHQYDYYYQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
Carbamic acid ester
Carbonic acid derivative
Isocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
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	0.0072 g/L	ALOGPS
logP	4.4	ALOGPS
logP	5.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.25 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	87.61 m³·mol⁻¹	ChemAxon
Polarizability	34.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-01t9-0892000000-d4c414ccbca0c15d8ae1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xs-1920000000-cdcc4240e8d7a96a7800	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-4910000000-c8b40b3fc55e36578340	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0901000000-858e6c072b084286b241	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-3900000000-22b51c3adf2dee964ef7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-8900000000-8c36209cab843a42ef12	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

93998

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

2-ethylhexyl (3-isocyanatomethylphenyl)-carbamate (CHEM045522)

Structure for CHEM045522: 2-ethylhexyl (3-isocyanatomethylphenyl)-carbamate