ContaminantDB: Arachidic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2014-09-05 17:13:38 UTC

Update Date

2026-04-17 17:22:19 UTC

Accession Number

CHEM003570

Identification

Common Name

Arachidic acid

Class

Small Molecule

Description

Arachidic acid also called eicosanoic acid is a saturated fatty acid found in peanut oil. It can be formed by the hydrogenation of arachidonic acid. It is practically insoluble in water and stable under ordinary conditions -- Wikipedia.

Contaminant Sources

Cosmetic Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins

Contaminant Type

Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Arachic acid	ChEBI
Arachidinic acid	ChEBI
Arachinsaeure	ChEBI
C20:0	ChEBI
CH3-[CH2]18-COOH	ChEBI
Eicosanoic acid	ChEBI
N-Eicosanoic acid	ChEBI
Arachate	Generator
Arachidinate	Generator
Eicosanoate	Generator
N-Eicosanoate	Generator
Arachidate	Generator
Eicosoic acid	ChEBI, HMDB
Icosanoic acid	ChEBI, HMDB
Eicosoate	Generator, HMDB
Icosanoate	Generator, HMDB
Arachidic acid	HMDB
C 20	HMDB
C20 fatty acid	HMDB
FA(20:0)	HMDB
Peanut acid	HMDB
n-Eicosanic acid	HMDB

Chemical Formula

C₂₀H₄₀O₂

Average Molecular Mass

312.530 g/mol

Monoisotopic Mass

312.303 g/mol

CAS Registry Number

506-30-9

IUPAC Name

icosanoic acid

Traditional Name

arachidic acid

SMILES

CCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

InChI Key

VKOBVWXKNCXXDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-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

long-chain fatty acid (CHEBI:28822 )
straight-chain saturated fatty acid (CHEBI:28822 )
Straight chain fatty acids (C06425 )
Saturated fatty acids (C06425 )
Straight chain fatty acids (LMFA01010020 )

Biological Properties

Status

Detected and Not Quantified

Origin

Endogenous

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

plant metabolite

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	75.4 °C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.0e-05 g/L	ALOGPS
logP	8.53	ALOGPS
logP	8.03	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.95	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	18	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	42.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0159-0900000000-cc7f30812c4ef45583b1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-2901000000-7d146c5d993118307ce5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9100000000-53a544b7fbf2ee3b176a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-0900000000-cc7f30812c4ef45583b1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2901000000-7d146c5d993118307ce5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-1900000000-33733dae76fd89dc7394	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9450000000-ff95bd6be578f2c72ce9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0109-9560000000-d2d19ad6d5ef54fdf90a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-0029000000-273e657da59fa67385c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4i-9200000000-84b07a6d22109c441336	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0a4i-9100000000-9d6e321e2bf8cd1f20e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03di-0009000000-d7e3408b3b2e854229b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03di-0109000000-c0ed9d28e54855b40069	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0a6r-0013493000-832a78a9cf97d74660ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-06vi-0012391000-e4dcf31aba99059fcf39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4i-0193000000-031626259c4a17016165	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4i-0091000000-9389b44ea9cfe1afe40b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03di-0009000000-6bf31eaaa3592667dc53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03di-0009000000-32767cc1909515840261	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03e9-3409000000-c86c0c5c2a80a4d1a6d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-545adcea3fffd230d8c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0092000000-c40a8544a31d253f26c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i01-2491000000-60bf2b9a6912f287f6f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-8970000000-fd0569abd03da6142ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0092000000-c40a8544a31d253f26c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i01-2491000000-60bf2b9a6912f287f6f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-8970000000-fd0569abd03da6142ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0049000000-54fd1cf54bdd386d406e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xu-1095000000-2584a862e47ea0cb88f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9140000000-2caaff4da05fbcb0fdf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0049000000-54fd1cf54bdd386d406e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xu-1095000000-2584a862e47ea0cb88f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9140000000-2caaff4da05fbcb0fdf7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0596-9100000000-091619221e36a7a177ff	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum