ChemFOnt: Showing chemical card for Caprylic acid (CFc000000366)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:44:44 UTC

Chemfont ID

CFc000000366

Molecule Identification

Common Name

Caprylic acid

Definition

984

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

C₈H₁₆O₂

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

IUPAC Name

octanoic acid

Traditional Name

caprylic acid

CAS Registry Number

124-07-2

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)

InChI Key

WWZKQHOCKIZLMA-UHFFFAOYSA-N

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

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 )

Functional Ontology

Physiological effect

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 8412012)
Breast milk (PMID: 24027187)
Cerebrospinal Fluid (CSF) (PMID: 8412012)
Saliva (PMID: 20809147)
Breast milk (HMDB: HMDB0000482)
Cerebrospinal fluid (HMDB: HMDB0000482)

Cellular substructure

Adiposome (HMDB: HMDB0000482)

Epidermis (HMDB: HMDB0000482)

Placenta (HMDB: HMDB0000482)

Biofluid or Excreta

Urine (PMID: 2026685)
Feces (PMID: 18085514)
Sweat (PMID: 26755145)

Route of exposure

Ingestion (HMDB: HMDB0000482)

Exogenous (HMDB: HMDB0000482)

Food (HMDB: HMDB0000482)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Domestic goat (FooDB: FOOD00529)

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Horse (FooDB: FOOD00378)

Fermented beverage

Beer (FooDB: FOOD00268)
White wine (FooDB: FOOD00917)
Red wine (FooDB: FOOD00911)
Grape wine (FooDB: FOOD00612)
Sake (FooDB: FOOD00738)

Distilled beverage

Spirit (FooDB: FOOD00276)
Gin (FooDB: FOOD00625)
Liquor (FooDB: FOOD00616)
Rum (FooDB: FOOD00629)
Vodka (FooDB: FOOD00622)
Whisky (FooDB: FOOD00623)

Fortified wines

Water (FooDB: FOOD00664)

Nutritional beverage

Nutritional drink (FooDB: FOOD00754)
Energy drink (FooDB: FOOD00703)

Alcoholic beverage

Cocktail (FooDB: FOOD00739)
Other alcoholic beverage (FooDB: FOOD00278)
Alcoholic beverages (FooDB: FOOD00854)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Anchovy (FooDB: FOOD00566)
Blue whiting (FooDB: FOOD00567)
Carp bream (FooDB: FOOD00568)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Burbot (FooDB: FOOD00313)
Sturgeon (FooDB: FOOD00570)
Charr (FooDB: FOOD00571)
Gadus (Common cod) (FooDB: FOOD00515)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Anguilliformes (FooDB: FOOD00577)
Flatfish (FooDB: FOOD00535)
Garfish (FooDB: FOOD00579)
Haddock (FooDB: FOOD00374)
Gadiformes (FooDB: FOOD00580)
Atlantic halibut (FooDB: FOOD00516)
Greenland halibut/turbot (FooDB: FOOD00370)
Lake trout (FooDB: FOOD00582)
Lemon sole (FooDB: FOOD00583)
Common ling (FooDB: FOOD00397)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Norway haddock (FooDB: FOOD00588)
Norway pout (FooDB: FOOD00590)
Perciformes (FooDB: FOOD00527)
Northern pike (FooDB: FOOD00431)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Pollock (FooDB: FOOD00513)
Rainbow trout (FooDB: FOOD00444)
Pacific ocean perch (FooDB: FOOD00598)
Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
True sole (FooDB: FOOD00604)
Catfish (FooDB: FOOD00605)
Thunnus (FooDB: FOOD00607)
Turbot (FooDB: FOOD00364)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Atlantic wolffish (FooDB: FOOD00296)
European anchovy (FooDB: FOOD00362)
Percoidei (Bass and others) (FooDB: FOOD00526)
Striped bass (FooDB: FOOD00298)
Bluefish (FooDB: FOOD00306)
Common carp (FooDB: FOOD00322)
Channel catfish (FooDB: FOOD00324)
Cisco (FooDB: FOOD00334)
Atlantic cod (FooDB: FOOD00338)
Pacific cod (FooDB: FOOD00337)
Atlantic croaker (FooDB: FOOD00345)
Dolphin fish (FooDB: FOOD00351)
Freshwater eel (FooDB: FOOD00357)
Grouper (FooDB: FOOD00372)
Hippoglossus (Common halibut) (FooDB: FOOD00375)
Atlantic herring (FooDB: FOOD00292)
Lingcod (FooDB: FOOD00398)
Atlantic mackerel (FooDB: FOOD00293)
Pacific jack mackerel (FooDB: FOOD00383)
Spanish mackerel (FooDB: FOOD00460)
Striped mullet (FooDB: FOOD00412)
Painted comber (FooDB: FOOD00294)
Ocean pout (FooDB: FOOD00417)
Walleye (FooDB: FOOD00496)
Atlantic pollock (FooDB: FOOD00295)
Alaska pollock (FooDB: FOOD00497)
Florida pompano (FooDB: FOOD00366)
Pacific rockfish (FooDB: FOOD00426)
Orange roughy (FooDB: FOOD00448)
Sablefish (FooDB: FOOD00449)
Atlantic salmon (FooDB: FOOD00455)
Chinook salmon (FooDB: FOOD00454)
Chum salmon (FooDB: FOOD00451)
Coho salmon (FooDB: FOOD00452)
Pink salmon (FooDB: FOOD00450)
Sockeye salmon (FooDB: FOOD00453)
Pacific sardine (FooDB: FOOD00461)
Scup (FooDB: FOOD00463)
Sea trout (FooDB: FOOD00468)
American shad (FooDB: FOOD00470)
Shark (FooDB: FOOD00471)
Rainbow smelt (FooDB: FOOD00443)
Snapper (FooDB: FOOD00477)
Spot croaker (FooDB: FOOD00557)
Greater sturgeon (FooDB: FOOD00483)
Swordfish (FooDB: FOOD00487)
Tilefish (FooDB: FOOD00490)
Northern bluefin tuna (FooDB: FOOD00305)
Albacore tuna (FooDB: FOOD00514)
Yellowfin tuna (FooDB: FOOD00511)
Cichlidae (Tilapia) (FooDB: FOOD00699)
Sheefish (FooDB: FOOD00472)
Smelt (FooDB: FOOD00519)

Other fish product (FooDB: FOOD00665)

True frog (FooDB: FOOD00578)

Marine mussel (FooDB: FOOD00587)
Common octopus (FooDB: FOOD00339)
True oyster (FooDB: FOOD00592)
Snail (FooDB: FOOD00603)
Abalone (FooDB: FOOD00279)
Bivalvia (Clam, Mussel, Oyster) (FooDB: FOOD00531)
Blue mussel (FooDB: FOOD00304)
Eastern oyster (FooDB: FOOD00356)
Pacific oyster (FooDB: FOOD00425)
Scallop (FooDB: FOOD00462)
Squid (FooDB: FOOD00532)
Whelk (FooDB: FOOD00500)
Conch (FooDB: FOOD00611)

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)
Beluga whale (FooDB: FOOD00300)

Roe (FooDB: FOOD00698)

Other aquatic food

Jellyfish (FooDB: FOOD00565)
Green turtle (FooDB: FOOD00702)

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)
Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Romaine lettuce (FooDB: FOOD00888)

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Heart of palm (FooDB: FOOD00718)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Giant butterbur (FooDB: FOOD00314)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Vegetable product

Other vegetable product (FooDB: FOOD00671)

Baby food (FooDB: FOOD00668)

Lentils (FooDB: FOOD00098)

Cereal and cereal product

Other bread (FooDB: FOOD00269)
Potato bread (FooDB: FOOD00811)

Other bread product (FooDB: FOOD00805)

Raisin bread (FooDB: FOOD00817)

Sugar (FooDB: FOOD00651)

Salad dressing (FooDB: FOOD00645)

Salt (FooDB: FOOD00647)
Vinegar (FooDB: FOOD00628)
Adobo (FooDB: FOOD00758)

Sauce (FooDB: FOOD00646)

Soy bean (FooDB: FOOD00085)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)
Meatloaf (FooDB: FOOD00737)
Cold cut (FooDB: FOOD00770)

American cuisine

Potato gratin (FooDB: FOOD00847)
Potato puffs (FooDB: FOOD00846)

Tex-mex cuisine

Chili (FooDB: FOOD00707)
Burrito (FooDB: FOOD00704)
Nachos (FooDB: FOOD00710)
Taco (FooDB: FOOD00708)

Levantine cuisine

Hummus (FooDB: FOOD00845)

Couscous (FooDB: FOOD00740)

Mexican cuisine

Enchilada (FooDB: FOOD00752)
Quesadilla (FooDB: FOOD00748)

Egg roll (FooDB: FOOD00717)
Rice cake (FooDB: FOOD00796)

Latin american cuisine

Tamale (FooDB: FOOD00795)
Pupusa (FooDB: FOOD00829)
Arepa (FooDB: FOOD00831)

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)
Shortening (FooDB: FOOD00783)

Fish oil (FooDB: FOOD00990)

Milk and milk product

Other milk product

Fermented milk product

Unfermented milk

Milk (Other mammals) (FooDB: FOOD00690)
Milk (Human) (FooDB: FOOD00666)
Milk (Cow) (FooDB: FOOD00618)
Cow milk, pasteurized, vitamin A + D added, 0% fat (FooDB: FOOD00889)
Cow milk, pasteurized, vitamin A + D added, 1% fat (FooDB: FOOD00890)
Cow milk, pasteurized, vitamin A + D added, 2% fat (FooDB: FOOD00891)
Cow milk, pasteurized, vitamin D added, 3.25% fat (FooDB: FOOD00892)

Milk and milk products (FooDB: FOOD00863)

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)

Other confectionery

Honey (FooDB: FOOD00626)
Marzipan (FooDB: FOOD00644)
Nougat (FooDB: FOOD00634)
Toffee (FooDB: FOOD00635)
Meringue (FooDB: FOOD00680)
Icing (FooDB: FOOD00700)

Chocolate spread (FooDB: FOOD00676)
Dulce de leche (FooDB: FOOD00714)

Sweet custard (FooDB: FOOD00716)
Junket (FooDB: FOOD00726)

Cocoa and cocoa product

Cocoa bean (FooDB: FOOD00182)

Coffee and coffee product

Coffee mocha (FooDB: FOOD00743)

Eggs (FooDB: FOOD00619)

Hibiscus tea (FooDB: FOOD00723)

Endogenous (HMDB: HMDB0000482)

Animal (HMDB: HMDB0000482)

Biological role

Industrial application

Antibacterial agent (HMDB: HMDB0000482)
Fragrance (HMDB: HMDB0000482)

Fungicide (HMDB: HMDB0000482)

Pesticide (HMDB: HMDB0000482)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant (HMDB: HMDB0000482)

Food and nutrition

Flavoring agent

Flavor (HMDB: HMDB0000482)

Food and nutrition (HMDB: HMDB0000482)

Pharmaceutical industry

Antimicrobial agent

Antibacterial (HMDB: HMDB0000482)

Pharmaceutical (HMDB: HMDB0000482)

Medium Chain Acyl Co A Dehydrogenase Deficiency (MarkerDB: MDB00000171)

Physical Properties

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

External Links

HMDB ID

DrugBank ID

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Caprylic acid. Jpn. Kokai Tokkyo Koho (1983), 4 pp.