ContaminantDB: UNDECEN-1-OL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:21 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007796

Identification

Common Name

UNDECEN-1-OL

Class

Small Molecule

Description

An alkenyl alcohol that is 1-undecene in which one of the terminal methyl hydrogens is replaced by a hydroxy group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-Undecen-11-ol	ChEBI
10-Undecenol	ChEBI
10-Undecylen-1-ol	ChEBI
11-Hydroxy-1-undecene	ChEBI
Omega-undecenyl alcohol	ChEBI
Omega-undecylenyl alcoho	ChEBI
Undec-10-enol	ChEBI
Undecylenic alcohol	ChEBI
Undecylenyl alcohol	ChEBI
.omega.-undecenyl alcohol	HMDB
10-Undecene-1-ol	HMDB
C-11 Alcohol	HMDB
laquo omegaraquo -Undecenyl alcohol	HMDB
laquo omegaraquo -Undecylenyl alcohol	HMDB
Undecen-1-ol	HMDB

Chemical Formula

C₁₁H₂₂O

Average Molecular Mass

170.292 g/mol

Monoisotopic Mass

170.167 g/mol

CAS Registry Number

112-43-6

IUPAC Name

undec-10-en-1-ol

Traditional Name

10-undecen-1-ol

SMILES

OCCCCCCCCCC=C

InChI Identifier

InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2

InChI Key

GIEMHYCMBGELGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.014 g/L	ALOGPS
logP	4.58	ALOGPS
logP	3.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	54.39 m³·mol⁻¹	ChemAxon
Polarizability	22.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00l6-9300000000-b7d3ec33da9caf49f514	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9600000000-62d4fa558b9fbac2944f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-05o0-9100000000-cc932f577ce88b8b280e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-9000000000-96b91fd7fffc679f6cea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9000000000-3431bc2eafebf6a171ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0900000000-f053627f943ba37068e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5900000000-084c6f588d925edb8124	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-96f71f556e33471b49a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-c591fd0dbfc384c4237c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-9f611fd6ab58a607dffb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6y-9500000000-3e9fa18801f163cfa186	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-11a40cbce440c9080fb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9400000000-a359e6e4afe920d213fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a5c-9000000000-50fb6d75fc9596aab25c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-36cf6cc4480cdd3c31cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-5e9b383da9d26fd3b579	Spectrum