ContaminantDB: TRIACETIN (GLYCEROL TRIACETATE)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:29 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007721

Identification

Common Name

TRIACETIN (GLYCEROL TRIACETATE)

Class

Small Molecule

Description

A triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Propanetriol triacetate	ChEBI
1,2,3-Propanetriyl triacetate	ChEBI
1,2,3-Triacetoxypropane	ChEBI
1,2,3-Triacetylglycerol	ChEBI
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate	ChEBI
e 1518	ChEBI
e-1518	ChEBI
e1518	ChEBI
Enzactin	ChEBI
Glycerin triacetate	ChEBI
Glycerol triacetate	ChEBI
Glyceryl triacetate	ChEBI
Triacetina	ChEBI
Triacetine	ChEBI
Triacetinum	ChEBI
Triacetyl glycerin	ChEBI
Triacetyl glycerine	ChEBI
Triacetylglycerol	ChEBI
1,2,3-Propanetriol triacetic acid	Generator
1,2,3-Propanetriyl triacetic acid	Generator
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetic acid	Generator
Glycerin triacetic acid	Generator
Glycerol triacetic acid	Generator
Glyceryl triacetic acid	Generator
1,2,3-Propanetriol triacetate, 9ci	HMDB
1,2,3-Propanetriol, 1,2,3-triacetate	HMDB
1,2,3-Propanetriol, triacetate	HMDB
Acetic, 1,2,3-propanetriyl ester	HMDB
Blekin	HMDB
Enzacetin	HMDB
Estol 1581	HMDB
Euzactin	HMDB
FEMA 2007	HMDB
Fungacet	HMDB
Fungacetin	HMDB
Glycerol triacetate tributyrin	HMDB
Glyped	HMDB
Kesscoflex tra	HMDB
Kodaflex triacetin	HMDB
Motisil	HMDB
Propane-1,2,3-triyl triacetate	HMDB
Tri-acetin	HMDB
Triacetin (1,2,3-propanetriol triacetate)	HMDB
Triacetin (glycerol triacetate)	HMDB
Triacetin, 8ci, ban, inn, usan	HMDB
Triacetyl glycerol	HMDB
Vanay	HMDB
Triacetyl-glycerol	MeSH, HMDB

Chemical Formula

C₉H₁₄O₆

Average Molecular Mass

218.204 g/mol

Monoisotopic Mass

218.079 g/mol

CAS Registry Number

102-76-1

IUPAC Name

1,3-bis(acetyloxy)propan-2-yl acetate

Traditional Name

triacetin

SMILES

CC(=O)OCC(COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

InChI Key

URAYPUMNDPQOKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triglyceride (CHEBI:9661 )
Triacylglycerols (LMGL03012615 )

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	11.3 g/L	ALOGPS
logP	0.4	ALOGPS
logP	-0.52	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	47.97 m³·mol⁻¹	ChemAxon
Polarizability	20.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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 - EI-B (Non-derivatized)	splash10-0zfs-3900000000-0e517995b789bd89015d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0007-7900000000-8dba8a82c4b9ea4fff14	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-4831fd0c53a09c852378	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0zfs-3900000000-0e517995b789bd89015d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0007-7900000000-8dba8a82c4b9ea4fff14	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-4831fd0c53a09c852378	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	splash10-000i-0090000000-8a37824d0f2d133742dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-8a37824d0f2d133742dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-0970000000-2aef4d9a7612d8dafbfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-b38fc2a560bf20d37e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-b38fc2a560bf20d37e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0090000000-b38fc2a560bf20d37e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mk-9710000000-f22af5cbf5889ccdd932	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mn-9400000000-7652606ae6706c4a9b17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000m-9100000000-e19f8f565c58ee733eea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9410000000-298ddbbc7ca605058710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9600000000-200967820af7347f4ccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-786d33c8b183715b60e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-47388b4e8c5a7aee1b2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-47388b4e8c5a7aee1b2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-1970000000-5d157472f8cf1a1268a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-8fc8dc18b58235d1fad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-8fc8dc18b58235d1fad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04mi-9990000000-873dc2c08186ded9c103	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