Livestock Metabolome Database: Showing metabocard for Octanol (LMDB00305)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:46:54 UTC

Update Date

2016-09-23 18:45:08 UTC

Lmdb

LMDB00305

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octanol

Description

Octanol occurs naturally in the form of esters in some essential oils. Octanol and water are immiscible. The distribution of a compound between water and octanol is used to calculate the partition coefficient (logP) of that molecule. Water/octanol partitioning is a good approximation of the partitioning between the cytosol and lipid membranes of living systems.(wikipedia). A colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). It is also one of many compounds derived from tobacco and tobacco smoke and shown to increase the permeability of the membranes of animal lung fibroblasts (PMID 7466833 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxyoctane	ChEBI
1-Octanol	ChEBI
1-Oktanol	ChEBI
Capryl alcohol	ChEBI
Caprylic alcohol	ChEBI
N-Heptyl carbinol	ChEBI
N-Octan-1-ol	ChEBI
Primary octyl alcohol	ChEBI
2-Capryl alcohol	HMDB
2-Octanol	HMDB
2-Octanol ~99%	HMDB
Alcohol C-8	HMDB
Alfol 8	HMDB
DL-2-Octanol	HMDB
Dytol m-83	HMDB
Emery 3322	HMDB
Emery 3324	HMDB
Epal 8	HMDB
Heptyl carbinol	HMDB
Hexyl methyl carbinol	HMDB
Lorol 20	HMDB
Lorol C8	HMDB
N-Octanol	HMDB, MeSH
N-Octyl alcohol	HMDB, MeSH
N-Octyl-alcohol	HMDB
Octan-1-ol	HMDB
Octan-2-ol	HMDB
Octan-2-ol 98+ %	HMDB
Octilin	HMDB
Octyl alcohol	HMDB
Octyl alcohol normal-primary	HMDB
Octyl-alcohol	HMDB
Prim-N-octyl alcohol	HMDB
Sipol L8	HMDB
1 Octanol	MeSH, HMDB
N Octanol	MeSH, HMDB
Alcohol, N-octyl	MeSH, HMDB
N Octyl alcohol	MeSH, HMDB

Chemical Formula

C₈H₁₈O

Average Molecular Weight

130.2279

Monoisotopic Molecular Weight

130.135765198

IUPAC Name

octan-1-ol

Traditional Name

octanol

CAS Registry Number

111-87-5

SMILES

CCCCCCCCO

InChI Identifier

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChI Key

KBPLFHHGFOOTCA-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

primary alcohol (CHEBI:16188 )
octanol (CHEBI:16188 )
Fatty alcohols (LMFA05000130 )
a small molecule (OCTANOL )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	2.58	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	40.54 m³·mol⁻¹	ChemAxon
Polarizability	17.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-000i-5900000000-59b9ec306348e1865f09	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-526bd5ff898735941865	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-ed86628388cb3c552567	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9000000000-c3c8bc3975b42de9ece6	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-9100000000-6cd9a9930b3570fde113	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-d1965ae83320e5d704c6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-202f21207fb4ff7503db	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-5900000000-59b9ec306348e1865f09	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9100000000-a930b6a3804a9883c10f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-c58c4bbfb3414d4a8b30	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-6c24a195ead52015ab15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-ed86628388cb3c552567	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0a5c-9000000000-9f096bbb3c502edd6f29	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-00di-9100000000-27b72e14fa035483f4ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-06bff4e0fa2b050c87a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive	splash10-0a4l-9000000000-202f21207fb4ff7503db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0229-9100000000-ac105c7dff275f3416fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-1900000000-24bea4a886c175a4355e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-e8fd8c818d3998e31c15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-337bc59106cf15871c39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-2bbe09d1183f75a99bfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4900000000-f76124d46e991899a0f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r5-9200000000-45e96ca8f6fcb45305f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btc-9100000000-b89aebf429b1da80e4b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-132eb2286d5aef793051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6ab78da72da9f9a3edbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-aaa4ad827ef171a5b04a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-55c123bd3a973826b51b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-4a26cf419368821c5f09	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-488fab659a66bd1eec35	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Colostrum
Meat

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details

External Links

DrugBank ID

DB12452

HMDB ID

HMDB0001183

FooDB ID

FDB012583

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001264

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

6063

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thelestam M, Curvall M, Enzell CR: Effect of tobacco smoke compounds on the plasma membrane of cultured human lung fibroblasts. Toxicology. 1980;15(3):203-17. [7466833 ]

Showing metabocard for Octanol (LMDB00305)

Structure for LMDB00305 (Octanol)