ContaminantDB: Dodecanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (22)XML

Record Information

Version

1.0

Creation Date

2014-09-05 17:12:07 UTC

Update Date

2026-05-14 17:47:43 UTC

Accession Number

CHEM003556

Identification

Common Name

Dodecanoic acid

Class

Small Molecule

Description

Lauric acid, or dodecanoic acid is the main fatty acid in coconut oil and in palm kernel oil, and is believed to have antimicrobial properties. It is a white, powdery solid with a faint odor of bay oil. Lauric acid, although slightly irritating to mucous membranes, has a very low toxicity and so is used in many soaps and shampoos.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Undecanecarboxylic acid	ChEBI
ABL	ChEBI
C12 Fatty acid	ChEBI
C12:0	ChEBI
CH3-[CH2]10-COOH	ChEBI
Coconut oil fatty acids	ChEBI
DAO	ChEBI
Dodecoic acid	ChEBI
Dodecylcarboxylate	ChEBI
Dodecylic acid	ChEBI
Duodecyclic acid	ChEBI
Duodecylic acid	ChEBI
Lauric acid	ChEBI
Laurinsaeure	ChEBI
Laurostearic acid	ChEBI
N-Dodecanoic acid	ChEBI
Undecane-1-carboxylic acid	ChEBI
Vulvic acid	ChEBI
Dodecanoate	Kegg
1-Undecanecarboxylate	Generator
Dodecoate	Generator
Dodecylcarboxylic acid	Generator
Dodecylate	Generator
Duodecyclate	Generator
Duodecylate	Generator
Laate	Generator
Laic acid	Generator
Laurostearate	Generator
N-Dodecanoate	Generator
Undecane-1-carboxylate	Generator
Vulvate	Generator
Aliphat no. 4	HMDB
Edenor C 1298-100	HMDB
Emery 651	HMDB
Hystrene 9512	HMDB
Kortacid 1299	HMDB
Laurate	HMDB
Lunac L 70	HMDB
Lunac L 98	HMDB
Neo-fat 12	HMDB
Neo-fat 12-43	HMDB
Nissan naa 122	HMDB
Philacid 1200	HMDB
Prifac 2920	HMDB
Univol u 314	HMDB
1-Dodecanoic acid	HMDB
FA(12:0)	HMDB
Dodecanoic acid	PhytoBank

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Mass

200.318 g/mol

Monoisotopic Mass

200.178 g/mol

CAS Registry Number

143-07-7

IUPAC Name

dodecanoic acid

Traditional Name

lauric acid

SMILES

CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

InChI Key

POULHZVOKOAJMA-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

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:30805 )
straight-chain saturated fatty acid (CHEBI:30805 )
Straight chain fatty acids (C02679 )
Saturated fatty acids (C02679 )
Straight chain fatty acids (LMFA01010012 )

Biological Properties

Status

Detected and Not Quantified

Origin

Endogenous

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Liver
Prostate
Stratum Corneum
Thyroid Gland

Pathways

Not Available

Applications

antibacterial agent

Biological Roles

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	44 - 46°C
Boiling Point	298.9°C
Solubility	4.81 mg/L (at 25°C)

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	5.13	ALOGPS
logP	4.48	ChemAxon
logS	-4.3	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	10	ChemAxon
Refractivity	58.68 m³·mol⁻¹	ChemAxon
Polarizability	25.85 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	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)	splash10-0159-0910000000-a12b321a54a44ae28972	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-014i-2910000000-d52410168e784872a5a6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06xx-9100000000-1ef5cd411f38c53a0a92	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0706-9100000000-e66a9147257053b93702	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0706-9100000000-2dd666a9a0355b1ca144	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-074i-9300000000-405ec308fe8c935c62a2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-067i-0930000000-6a80d41e346f4b10104c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-0910000000-a12b321a54a44ae28972	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-2910000000-d52410168e784872a5a6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-1910000000-8246864bf316bce609a2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-e05832f94ff0361363a2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05g0-9310000000-038e232cccb44582ec9c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-2290000000-861c4b7b2da35b82ef7f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4l-9100000000-966cf4c6621fcec41368	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-054o-9000000000-d43dd32656ad22e95fdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-06xx-9100000000-a71409efaf5fdd6ab0e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-AX-505-H) , Positive	splash10-0706-9100000000-eb09296a8c4c7c381b38	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0002-0900000000-f22d8298d64e6f382279	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0002-0900000000-4bb88d3b1d2b7ac88152	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0002-0900000000-0c79a7257b53685108c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0002-9600000000-25d268515337ef276c60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-009b-9000000000-c00963f9b91f4a82e1ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-f22d8298d64e6f382279	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-4bb88d3b1d2b7ac88152	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-0c79a7257b53685108c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0920000000-63cd88b9477cd281d342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-4910000000-94738a1f436dcf1abced	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-07ca8cffe5ba2f9f920d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0920000000-63cd88b9477cd281d342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-4910000000-94738a1f436dcf1abced	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-07ca8cffe5ba2f9f920d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-1655e63166b4d9dd4f59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-1900000000-7c55a9ca2b49d4920029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-ed8f6bcf96c68ac84738	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-1655e63166b4d9dd4f59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-1900000000-7c55a9ca2b49d4920029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-ed8f6bcf96c68ac84738	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-074l-9100000000-911a01d38925d0de481f	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	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum