ContaminantDB: 2-UNDECANOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:13 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007787

Identification

Common Name

2-UNDECANOL

Class

Small Molecule

Description

A fatty alcohol that is undecane carrying a single hydroxy substituent at position 2.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hendecanol	ChEBI
2-Hydroxyundecane	ChEBI
Methyl nonyl carbinol	ChEBI
Sec-undecyl alcohol	ChEBI
(+)-2-Undecanol	HMDB
FEMA 3246	HMDB
Methylnonylcarbinol	HMDB
Sec-undecylic alcohol	HMDB
Undecan-2-ol	HMDB
2-Undecanol	ChEBI

Chemical Formula

C₁₁H₂₄O

Average Molecular Mass

172.308 g/mol

Monoisotopic Mass

172.183 g/mol

CAS Registry Number

1653-30-1

IUPAC Name

undecan-2-ol

Traditional Name

2-undecanol

SMILES

CCCCCCCCCC(C)O

InChI Identifier

InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3

InChI Key

XMUJIPOFTAHSOK-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty alcohol (CHEBI:77930 )

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	0.022 g/L	ALOGPS
logP	4.68	ALOGPS
logP	3.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	-1.6	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	8	ChemAxon
Refractivity	54.16 m³·mol⁻¹	ChemAxon
Polarizability	23.48 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ae2234e36f98258b6c7c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ae2234e36f98258b6c7c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9200000000-86ee7d192d33e4006703	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9610000000-abe5c6e9b3dee93ecaed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-ca5b4b12071a78907671	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-e98f1459ffe51a227ece	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-a0d639edafccad4d2726	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f7896c13b2eb3b932459	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0900000000-7c25b627d7aedfeb0456	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9700000000-be77535d1860430f08d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-5ba8abcfca58b4289f2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-3dc94f23b7141949d49b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9300000000-84427fb0cf8ecd6330bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9300000000-18c72c98825f5e2f678d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-054daddbe809bac0eec2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9b4d586e3ce931e30caf	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-8ce3ce4c1bd3c1549866	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum