ContaminantDB: 3-(Octadecyloxy)-1,2-propanediol

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:20:37 UTC

Update Date

2016-10-28 10:01:50 UTC

Accession Number

CHEM019619

Identification

Common Name

3-(Octadecyloxy)-1,2-propanediol

Class

Small Molecule

Description

An alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent.

Contaminant Sources

Cosmetic Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-O-Octadecylglycerol	ChEBI
Batilolum	ChEBI
Batyl alcohol	ChEBI
C18:0 Glyceryl 1-ethe	ChEBI
Glycerine 1-monostearyl ether	ChEBI
Glycerol octadecyl ether	ChEBI
Monooctadecyl ether OF glycerol	ChEBI
Stearyl monoglyceride	ChEBI
Batyl alcohol, (R)-isomer	MeSH
Batyl alcohol, (DL)-isomer	MeSH
3-Octadecyloxy-propane-1,2-diol	MeSH
Batyl alcohol, (S)-isomer	MeSH
Glyceryl 1-octadecyl ether	MeSH

Chemical Formula

C₂₁H₄₄O₃

Average Molecular Mass

344.580 g/mol

Monoisotopic Mass

344.329 g/mol

CAS Registry Number

544-62-7

IUPAC Name

3-(octadecyloxy)propane-1,2-diol

Traditional Name

batyl alcohol

SMILES

CCCCCCCCCCCCCCCCCCOCC(O)CO

InChI Identifier

InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

InChI Key

OGBUMNBNEWYMNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

Monoalkylglycerols

Alternative Parents

Substituents

Monoalkylglycerol
1-o-alkylglycerol
Glycerol ether
Secondary alcohol
1,2-diol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkylglycerol (CHEBI:34117 )
Fatty ethers (C13858 )
Monoalkylglycerols (C13858 )

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	0.0005 g/L	ALOGPS
logP	7.21	ALOGPS
logP	6.35	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	103.55 m³·mol⁻¹	ChemAxon
Polarizability	47.08 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9121000000-f91f99f8af036ea2ad22	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	splash10-0002-1029000000-0651d91edac58646073c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fb9-9486000000-802c2236c345bb5f9e5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-9560000000-eb1c1023fe67c5c0a266	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2019000000-a55f9b3c2eda3d9aa889	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0296-9077000000-8cdc41c0dc0f0fc21ca8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi3-9040000000-c4c5718138eb46a77af1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9013000000-a5488b2590f268e67c3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9011000000-71037416f0495048e64f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-d8a46d24f33c325ec437	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9023000000-012bc7634aa9e7a35076	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066u-9051000000-d2c57e1aee575c8453d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9010000000-6c992973070944a83649	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

HMDB0248884

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00031623

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

3553

ChEBI ID

34117

PubChem Compound ID

Not Available

Kegg Compound ID

C13858

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-(Octadecyloxy)-1,2-propanediol (CHEM019619)

Structure for CHEM019619: 3-(Octadecyloxy)-1,2-propanediol