Bovine Metabolome Database: Showing metabocard for Octanol (BMDB0001183)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:42:11 UTC

Update Date

2020-05-11 20:38:46 UTC

BMDB ID

BMDB0001183

Secondary Accession Numbers

BMDB01183

Metabolite Identification

Common Name

Octanol

Description

Octanol, also known as 1-hydroxyoctane or 1-oktanol, 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. Thus, octanol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on Octanol.

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

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-15.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.54 mg/mL	Not Available
LogP	3.0	HANSCH,C ET AL. (1995)

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
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-000i-5900000000-59b9ec306348e1865f09	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-526bd5ff898735941865	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-ed86628388cb3c552567	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9000000000-c3c8bc3975b42de9ece6	View in MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-9100000000-6cd9a9930b3570fde113	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-d1965ae83320e5d704c6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-202f21207fb4ff7503db	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-5900000000-59b9ec306348e1865f09	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9100000000-a930b6a3804a9883c10f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-c58c4bbfb3414d4a8b30	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-6c24a195ead52015ab15	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-ed86628388cb3c552567	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0a5c-9000000000-9f096bbb3c502edd6f29	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-00di-9100000000-27b72e14fa035483f4ca	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-06bff4e0fa2b050c87a1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive	splash10-0a4l-9000000000-202f21207fb4ff7503db	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0229-9100000000-ac105c7dff275f3416fb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-1900000000-24bea4a886c175a4355e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-e8fd8c818d3998e31c15	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-337bc59106cf15871c39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-2bbe09d1183f75a99bfa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4900000000-f76124d46e991899a0f7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r5-9200000000-45e96ca8f6fcb45305f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btc-9100000000-b89aebf429b1da80e4b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-132eb2286d5aef793051	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6ab78da72da9f9a3edbf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-aaa4ad827ef171a5b04a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-55c123bd3a973826b51b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-4a26cf419368821c5f09	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-488fab659a66bd1eec35	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Adipose Tissue
Brain
Colostrum
Epidermis
Fibroblasts
Intestine
Muscle
Placenta

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Adipose Tissue	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Brain	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Epidermis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Fibroblasts	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Intestine	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Placenta	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Colostrum	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Commercial Product/bacterial growth on ground beef	PMID: 22417363	details
Muscle	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Commercial Product/bacterial growth on ground beef	PMID: 22417363	details