ContaminantDB: 1-Bromoundecane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 07:05:51 UTC

Update Date

2026-08-18 13:47:14 UTC

Accession Number

CHEM020430

Identification

Common Name

1-Bromoundecane

Class

Small Molecule

Description

1-Bromoundecane is an organic compound with the formula C11H23Br and an average molecular weight of 235.21 g/mol. 1-Bromoundecane belongs to the organobromides, a class of organohalogen compounds within the organic compounds. The substance has been identified in or released from three recorded sources, including food contact materials used in food, food processing, and cookware, as well as electrical and electronic equipment such as hybrid capacitors and antennas. Recorded exposure routes for this compound include oral, inhalation, and touch.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₂₃Br

Average Molecular Mass

235.209 g/mol

Monoisotopic Mass

234.098 g/mol

CAS Registry Number

693-67-4

IUPAC Name

1-bromoundecane

Traditional Name

1-bromoundecane

SMILES

CCCCCCCCCCCBr

InChI Identifier

InChI=1S/C11H23Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3

InChI Key

IKPSIIAXIDAQLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organobromides

Sub Class

Not Available

Direct Parent

Organobromides

Alternative Parents

Substituents

Hydrocarbon derivative
Organobromide
Alkyl halide
Alkyl bromide
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	0.00027 g/L	ALOGPS
logP	6.45	ALOGPS
logP	5.46	ChemAxon
logS	-5.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	60.38 m³·mol⁻¹	ChemAxon
Polarizability	26.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-5e0ceba46de503f2c8b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6890000000-3439451906d0d565ca23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-db2556cd3c87ad67c353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0190000000-a87450069a3c0565e48f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0490000000-81c127874a6cba104b6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-5900000000-ec32d281dfc9abd3b7de	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

12744

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-Bromoundecane (CHEM020430)

Structure for CHEM020430: 1-Bromoundecane