ContaminantDB: 1-Decanamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:35:32 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016515

Identification

Common Name

1-Decanamine

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Decylamine	MeSH
Decylammonium chloride	MeSH

Chemical Formula

C₁₀H₂₃N

Average Molecular Mass

157.301 g/mol

Monoisotopic Mass

157.183 g/mol

CAS Registry Number

2016-57-1

IUPAC Name

decan-1-amine

Traditional Name

N-decylamine

SMILES

CCCCCCCCCCN

InChI Identifier

InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3

InChI Key

MHZGKXUYDGKKIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
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	0.0099 g/L	ALOGPS
logP	4.22	ALOGPS
logP	3.37	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.4 m³·mol⁻¹	ChemAxon
Polarizability	22.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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	splash10-001i-9100000000-c987b6290e1007cd3b72	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0079-9000000000-c1b3ea50fa005530946f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-0079-9000000000-400050329a6881494fe9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-df66b48627f9187f78c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-00di-9000000000-e4ed17c687ada8bb982f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-9000000000-9f02d11a3eae2db4b917	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-9100000000-48c6afb1b557ea4582c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-1900000000-427c4c70776a7eb7ec6a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0079-9000000000-a93555937bdd4bbdc3c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4r-8900000000-d385441881682d0ec17b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0ab9-9800000000-7da671be6c8a100a3771	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-0a4i-1900000000-92dbda5961e7dc2a517e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0900000000-d4b496e26f7efa0d709a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-5900000000-98b1d9eecb25bf55d652	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-d7424671eb48fbd78a85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f8e932fdc2bea3ba68f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-ba7b789b4804e793ffcc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-9600000000-8f2a8fbbb87d6aba2e78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-4c695a94c0a9c6e03577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-4c695a94c0a9c6e03577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9400000000-c8fc58da62176b0169a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9500000000-edd9d482c8b595d06d24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-887cd101ce2bdce36c7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a1c4622b69610488b487	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

HMDB0250927

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

8576

ChEBI ID

Not Available

PubChem Compound ID

8916

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-Decanamine (CHEM016515)

Structure for CHEM016515: 1-Decanamine