ContaminantDB: GLYCERYL 5-HYDROXYDODECANOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:07:20 UTC

Update Date

2016-11-09 01:09:37 UTC

Accession Number

CHEM005863

Identification

Common Name

GLYCERYL 5-HYDROXYDODECANOATE

Class

Small Molecule

Description

Butter-like flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1-(5-hydroxydodecanoic acid)	Generator
1,2,3-Propanetriol mono(5-hydroxydodecanoate)	HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoate	HMDB
2,3-Dihydroxypropyl 5-hydroxylaurate	HMDB
5-Hydroxydodecanoic acid, monoester with glycerol	HMDB
Dodecanoic acid, 5-hydroxy-, 2,3-dihydroxypropyl ester	HMDB
Dodecanoic acid, 5-hydroxy-, monoester with glycerol	HMDB
Glycerol 5-hydroxydodecanoate	HMDB
Glycerol, mono(5-hydroxydodecanoate)	HMDB
Glyceryl 5-hydroxydodecanoate	HMDB
Glyceryl mono(5-hydroxydodecanoate)	HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoic acid	Generator

Chemical Formula

C₁₅H₃₀O₅

Average Molecular Mass

290.396 g/mol

Monoisotopic Mass

290.209 g/mol

CAS Registry Number

26446-32-2

IUPAC Name

2,3-dihydroxypropyl 5-hydroxydodecanoate

Traditional Name

2,3-dihydroxypropyl 5-hydroxydodecanoate

SMILES

CCCCCCCC(O)CCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3

InChI Key

KCEQGTJBAICOKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.7 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	77.37 m³·mol⁻¹	ChemAxon
Polarizability	34.7 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 (3 TMS) - 70eV, Positive	splash10-1093-4190200000-a84e846e0fb3b88372ae	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-5b0111d0d94a24dbc7b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-5b0111d0d94a24dbc7b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bmq-0393000000-30c57096fd55ca40e4bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-0c4f8704c6d9cdd50de4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-0c4f8704c6d9cdd50de4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9050000000-b341c4b9225a233db2c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dm-0790000000-82fda6f502cd2144a030	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-6950000000-b216fa4790b8c4afc95c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-75bcd970c01881a11078	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-bbf0edc0d93947e01fc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-bbf0edc0d93947e01fc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xw-0390000000-30637a0efc90445c1163	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ks-1590000000-603854bb8ae1b9106491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9640000000-e8cb4cf8bfa5330c75e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-2910000000-5ddd6e9d4d9716aaf899	Spectrum