AFCDB: 1-Octanol (FDB012583)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:15 UTC

Update date

2020-09-17 15:35:52 UTC

Primary ID

FDB012583

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Octanol

Description

Octanol, also known as capryl alcohol, 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 lipid molecule. Octanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octanol occurs naturally in the form of esters in some essential oils. 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. Octanol is 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.

CAS Number

111-87-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H18O

IUPAC name

octan-1-ol

InChI Identifier

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

InChI Key

KBPLFHHGFOOTCA-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCO

Average Molecular Weight

130.2279

Monoisotopic Molecular Weight

130.135765198

Classification

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

Disposition

Route of exposure:

Enteral:

Ingestion

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 73.78%; H 13.93%; O 12.29%	DFC
Melting Point	Mp -16.7°	DFC
Boiling Point	Bp19 98°	DFC
Experimental Water Solubility	0.54 mg/mL at 25 oC	BARTON,AFM (1984)
Experimental logP	3.00	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.83	DFC
Refractive Index	n20D 1.4295	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-488fab659a66bd1eec35	2015-03-01	View Spectrum
GC-MS	1-Octanol, 1 TMS, GC-MS Spectrum	splash10-000i-5900000000-59b9ec306348e1865f09	Spectrum
GC-MS	1-Octanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-526bd5ff898735941865	Spectrum
GC-MS	1-Octanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-ed86628388cb3c552567	Spectrum
GC-MS	1-Octanol, non-derivatized, GC-MS Spectrum	splash10-0a5c-9000000000-c3c8bc3975b42de9ece6	Spectrum
GC-MS	1-Octanol, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-6cd9a9930b3570fde113	Spectrum
GC-MS	1-Octanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-d1965ae83320e5d704c6	Spectrum
GC-MS	1-Octanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-202f21207fb4ff7503db	Spectrum
GC-MS	1-Octanol, non-derivatized, GC-MS Spectrum	splash10-000i-5900000000-59b9ec306348e1865f09	Spectrum
Predicted GC-MS	1-Octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0adl-9100000000-a930b6a3804a9883c10f	Spectrum
Predicted GC-MS	1-Octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9300000000-c58c4bbfb3414d4a8b30	Spectrum
Predicted GC-MS	1-Octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-6c24a195ead52015ab15	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-ed86628388cb3c552567	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0a5c-9000000000-9f096bbb3c502edd6f29	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-00di-9100000000-27b72e14fa035483f4ca	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-06bff4e0fa2b050c87a1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive	splash10-0a4l-9000000000-202f21207fb4ff7503db	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0229-9100000000-ac105c7dff275f3416fb	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-1900000000-24bea4a886c175a4355e	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-e8fd8c818d3998e31c15	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-337bc59106cf15871c39	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-2bbe09d1183f75a99bfa	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4900000000-f76124d46e991899a0f7	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r5-9200000000-45e96ca8f6fcb45305f4	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btc-9100000000-b89aebf429b1da80e4b9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-132eb2286d5aef793051	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6ab78da72da9f9a3edbf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-aaa4ad827ef171a5b04a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-55c123bd3a973826b51b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-4a26cf419368821c5f09	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01183

CRC / DFC (Dictionary of Food Compounds) ID

HJC69-S:HJC69-S

EAFUS ID

2754

Dr. Duke ID

N-OCTANOL|OCTANOL|OCTAN-1-OL|1-OCTANOL|N-OCTYL-ALCOHOL

BIGG ID

Not Available

KNApSAcK ID

C00001264

HET ID

OC9

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

111-87-5

GoodScent ID

rw1021071

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
chemical	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
metal	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
burnt	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

1-Octanol (FDB012583)

Structure for FDB012583 (1-Octanol)