octanoate (CED0002453)

Record Information

Version

1.0

Creation Date

2016-05-27 01:59:19 UTC

Update Date

2026-08-19 13:05:17 UTC

Accession Number

CHEM042344

Identification

Common Name

octanoate

Class

Small Molecule

Description

Octanoate is an organic compound with the formula C8H15O2 and an average molecular weight of 143.20 g/mol. Octanoate belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This substance has been identified in or released from three recorded sources. These include antennas within the category of electrical and electronic equipment, as well as sunshades awnings or outside screens within the building and construction category.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Heptanecarboxylic acid	ChEBI
8:0	ChEBI
Acide octanoique	ChEBI
Acido octanoico	ChEBI
Acidum octanocium	ChEBI
Acidum octanoicum	ChEBI
C8:0	ChEBI
CH3-[CH2]6-COOH	ChEBI
Kaprylsaeure	ChEBI
N-Caprylic acid	ChEBI
N-Octanoic acid	ChEBI
N-Octoic acid	ChEBI
N-Octylic acid	ChEBI
OCTANOIC ACID (caprylIC ACID)	ChEBI
Octansaeure	ChEBI
Octoic acid	ChEBI
Octylic acid	ChEBI
Octanoate	Kegg
1-Heptanecarboxylate	Generator
N-Caprylate	Generator
N-Octanoate	Generator
N-Octoate	Generator
N-Octylate	Generator
OCTANOate (caprylate)	Generator
Octoate	Generator
Octylate	Generator
Octanoic acid	Generator
Caprylate	Generator
Emery 657	HMDB
Kortacid 0899	HMDB
Lunac 8-95	HMDB
Lunac 8-98	HMDB
Neo-fat 8	HMDB
Neo-fat 8S	HMDB
Prifac 2901	HMDB
Caprylic acid, cadmium salt	HMDB
Caprylic acid, cesium salt	HMDB
Caprylic acid, manganese salt	HMDB
Caprylic acid, nickel(+2) salt	HMDB
Caprylic acid, zinc salt	HMDB
Caprylic acid, aluminum salt	HMDB
Caprylic acid, barium salt	HMDB
Caprylic acid, chromium(+2) salt	HMDB
Caprylic acid, lead(+2) salt	HMDB
Caprylic acid, potassium salt	HMDB
Caprylic acid, tin(+2) salt	HMDB
Sodium octanoate	HMDB
Caprylic acid, 14C-labeled	HMDB
Caprylic acid, lithium salt	HMDB
Caprylic acid, ruthenium(+3) salt	HMDB
Caprylic acid, sodium salt	HMDB
Caprylic acid, sodium salt, 11C-labeled	HMDB
Caprylic acid, tin salt	HMDB
Caprylic acid, zirconium salt	HMDB
Sodium caprylate	HMDB
Caprylic acid, ammonia salt	HMDB
Caprylic acid, calcium salt	HMDB
Caprylic acid, cobalt salt	HMDB
Caprylic acid, copper salt	HMDB
Caprylic acid, copper(+2) salt	HMDB
Caprylic acid, iridum(+3) salt	HMDB
Caprylic acid, iron(+3) salt	HMDB
Caprylic acid, lanthanum(+3) salt	HMDB
Caprylic acid, zirconium(+4) salt	HMDB
FA(8:0)	HMDB
Lithium octanoate	HMDB

Chemical Formula

C₈H₁₅O₂

Average Molecular Mass

143.204 g/mol

Monoisotopic Mass

143.107 g/mol

CAS Registry Number

Not Available

IUPAC Name

octanoic acid

Traditional Name

caprylic acid

SMILES

CCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1

InChI Key

WWZKQHOCKIZLMA-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid (CHEBI:28837 )
straight-chain saturated fatty acid (CHEBI:28837 )
Straight chain fatty acids (C06423 )
Saturated fatty acids (C06423 )
Straight chain fatty acids (LMFA01010008 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.91 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	5.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.28 m³·mol⁻¹	ChemAxon
Polarizability	17.4 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-2900000000-755179c9d14d1bbb77ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002g-9800000000-9285cc5963f767a994c3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-06a4c61d4c63d7897463	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3900000000-c8005ce6014073d81b47	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-6900000000-f6abffe9512a2dfa8afe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9200000000-df94975221001b91f233	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5443.0	Log mg/kg	[3100:9700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
664	Fire Fighting Gels	Fire suppression systems & agents	Not Available
668	Non-PFAS Fire Fighting Foam	Fire suppression systems & agents	Not Available
678	Nitrogenous Fertilisers	Agriculture & land management	Not Available
679	Phosphatic Fertilisers	Agriculture & land management	Not Available
685	Ceramics	Building & Construction	Not Available
686	Clay Wares	Building & Construction	Not Available
688	Glass Coatings	Building & Construction	Not Available
691	Non Oxide Glass	Building & Construction	Not Available
692	Silica Free Oxide Glass	Building & Construction	Not Available
693	Silica Glass	Building & Construction	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
698	Jewellery	Mining & metal processing	Not Available
699	Mining Or Quarrying	Mining & metal processing	Not Available
703	Blackboards	Paper, pulp & fiber products	Not Available
711	Coloured Pencils	Paper, pulp & fiber products	Not Available
714	Embossing Machines	Paper, pulp & fiber products	Not Available
725	Pencils	Paper, pulp & fiber products	Not Available
726	Pens	Paper, pulp & fiber products	Not Available
727	Printing Machines Or Presses	Paper, pulp & fiber products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3.65891
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	4.5931
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	2.41333
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	5.3716
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	0.311397
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	9.6533
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	8.25202
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	12.5337
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	0.389246
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	18.1389
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	12.923
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	15.8812
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	0.778492
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	0.467095
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	1.40129
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	3.26967
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	18.9174
Click to view 3D structure	Phospholipase A2, membrane associated	P31482	Mus musculus	Predicted (SEA)	2.33548