ContaminantDB: 1,6-Bis-[(2,2-dimethyl-3-lauroyloxy-propylidene)-amino]hexane

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:32:36 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM043030

Identification

Common Name

1,6-Bis-[(2,2-dimethyl-3-lauroyloxy-propylidene)-amino]hexane

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₇₆N₂O₄

Average Molecular Mass

649.058 g/mol

Monoisotopic Mass

648.581 g/mol

CAS Registry Number

613222-52-9

IUPAC Name

3-[(6-{[3-(dodecanoyloxy)-2,2-dimethylpropylidene]amino}hexyl)imino]-2,2-dimethylpropyl dodecanoate

Traditional Name

3-[(6-{[3-(dodecanoyloxy)-2,2-dimethylpropylidene]amino}hexyl)imino]-2,2-dimethylpropyl dodecanoate

SMILES

CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C40H76N2O4/c1-7-9-11-13-15-17-19-21-25-29-37(43)45-35-39(3,4)33-41-31-27-23-24-28-32-42-34-40(5,6)36-46-38(44)30-26-22-20-18-16-14-12-10-8-2/h33-34H,7-32,35-36H2,1-6H3

InChI Key

VSXDJUKBLDLTTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Shiff base
Aldimine
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.9e-06 g/L	ALOGPS
logP	9.61	ALOGPS
logP	12.33	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	7.86	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.32 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	195.42 m³·mol⁻¹	ChemAxon
Polarizability	85.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	splash10-0002-0662609000-5f457e037dc7fccda6da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3961200000-7a3c0b42aa2e9f06eda1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-3941200000-8641ec4fd1eb318441e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0700109000-a6f633ec0bfb7e6b5836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-0910101000-aa2db8e3272c44f1d399	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2931000000-b32fd06ac2cef9029ae3	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

89999103

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

1,6-Bis-[(2,2-dimethyl-3-lauroyloxy-propylidene)-amino]hexane (CHEM043030)

Structure for CHEM043030: 1,6-Bis-[(2,2-dimethyl-3-lauroyloxy-propylidene)-amino]hexane