P. aeruginosa Metabolome Database: 1-octanol (PAMDB110699)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB110699

Identification

Name:

1-octanol

Description:

An octanol carrying the hydroxy group at position 1.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

octan-1-ol
caprylic alcohol
N-octanol
octyl-alcohol
N-octyl-alcohol
octanol

Chemical Formula:

C₈H₁₈O

Average Molecular Weight:

130.23

Monoisotopic Molecular Weight:

130.1357651999

InChI Key:

KBPLFHHGFOOTCA-UHFFFAOYSA-N

InChI:

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

CAS number:

111-87-5

IUPAC Name:

octan-1-ol

Traditional IUPAC Name:

octanol

SMILES:

CCCCCCCCO

Chemical Taxonomy

Taxonomy Description

This compound 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 )

Physical Properties

State:

Liquid

Charge:

Melting point:

-15.5 °C

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	3.00	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
Water Solubility	0.53 mg/mL	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-000i-5900000000-59b9ec306348e1865f09	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-488fab659a66bd1eec35	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available

References

References:

Abraham MH, Acree WE (2014)The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere 103, Pubmed: 24290301
Shaari K, Zareen S, Akhtar MN, Lajis NH (2011)Chemical constituents of Melicope ptelefolia. Natural product communications 6, Pubmed: 21485271

Synthesis Reference:

Hagiwara, Nobue; Takahashi, Shigetoshi; Shibano, Toshishige. n-Octanol. Jpn. Tokkyo Koho (1977), 3 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

Links

External Links:

Resource	Link
CAS	111-87-5
ChEBI	16188
ChemSpider	932
HMDB	HMDB01183
KEGG	C00756
MetaboLights	MTBLC16188
PubChem	957

1-octanol (PAMDB110699)

Structure for 1-octanol (PAMDB110699)