ContaminantDB: 2,3-Dihydroxypropyl octanoate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:30:45 UTC

Update Date

2026-05-14 18:25:17 UTC

Accession Number

CHEM019798

Identification

Common Name

2,3-Dihydroxypropyl octanoate

Class

Small Molecule

Description

A rac-1-monoacylglycerol comprising equal amounts of 1-octanoyl-sn-glycerol and 3-octanoyl-sn-glycerol.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(+-)-1-Octanoylglycerol	ChEBI
(+-)-2,3-Dihydroxypropyl octanoate	ChEBI
(+-)-Glyceryl octanoate	ChEBI
(RS)-1-Octanoylglycerol	ChEBI
(RS)-2,3-Dihydroxypropyl octanoate	ChEBI
(RS)-Glyceryl octanoate	ChEBI
1-Monocaprylin	ChEBI
1-Monocapryloyl-rac-glycerol	ChEBI
1-Monooctanoin	ChEBI
alpha-Monocaprylin	ChEBI
DL-1-Monooctanoin	ChEBI
Glycerol-1-monooctanoate	ChEBI
Glyceryl 1-monooctanoate	ChEBI
Monoctanoin	ChEBI
Octanoic acid 1-monoglyceride	ChEBI
rac-1-Octanoylglycerol	ChEBI
rac-Glyceryl octanoate	ChEBI
(+-)-2,3-Dihydroxypropyl octanoic acid	Generator
(+-)-Glyceryl octanoic acid	Generator
(RS)-2,3-Dihydroxypropyl octanoic acid	Generator
(RS)-Glyceryl octanoic acid	Generator
a-Monocaprylin	Generator
Α-monocaprylin	Generator
Glycerol-1-monooctanoic acid	Generator
Glyceryl 1-monooctanoic acid	Generator
Octanoate 1-monoglyceride	Generator
rac-Glyceryl octanoic acid	Generator
Capmul 8210	MeSH
Glyceryl-1-monooctanoate	MeSH
Glyceryl caprylate	MeSH
Glyceryl monocaprylate	MeSH
Moctanin	MeSH
Monooctanoin	MeSH
Capmul	MeSH
mono-Octanoin	MeSH

Chemical Formula

C₁₁H₂₂O₄

Average Molecular Mass

218.293 g/mol

Monoisotopic Mass

218.152 g/mol

CAS Registry Number

502-54-5

IUPAC Name

2,3-dihydroxypropyl octanoate

Traditional Name

monoctanoin

SMILES

CCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3

InChI Key

GHBFNMLVSPCDGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octanoate ester (CHEBI:85241 )
1-monoglyceride (CHEBI:85241 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	4.36 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.53	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	57.3 m³·mol⁻¹	ChemAxon
Polarizability	25.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-9100000000-c34e4235467d98b66017	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-8590000000-ce8f29e33e82a403b49b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9310000000-e1172a7f7d60c6b3eaed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-60f2707cae3e3cdc5ebd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00mo-2930000000-c4b021bb6051c8c953da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-5900000000-f94f9eba05be933d796b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054p-9400000000-43dbe0bfb50d81d8f1be	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

84309

PubChem Compound ID

3033877

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17784850

2,3-Dihydroxypropyl octanoate (CHEM019798)

Structure for CHEM019798: 2,3-Dihydroxypropyl octanoate