ContaminantDB: ALPHA-TOCOPHEROL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:01 UTC

Update Date

2016-10-28 10:03:23 UTC

Accession Number

CHEM007679

Identification

Common Name

ALPHA-TOCOPHEROL ACETATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tocopherol acetate	Kegg
Vectan	Kegg
Tocopherol acetic acid	Generator
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetic acid	Generator
Tocopherol succinate	MeSH
Tocopherol, D-alpha	MeSH
Tocopheryl acetate	MeSH
alpha-Tocopherol succinate	MeSH
D-alpha Tocopherol	MeSH
D-alpha-Tocopheryl acetate	MeSH
Calcium succinate, alpha-tocopheryl	MeSH
R,R,R-alpha-Tocopherol	MeSH
Succinate, tocopherol	MeSH
alpha Tocopherol hemisuccinate	MeSH
alpha Tocopheryl calcium succinate	MeSH
alpha-Tocopherol	MeSH
alpha-Tocopherol acetate	MeSH
alpha-Tocopherol hemisuccinate	MeSH
D alpha Tocopherol	MeSH
D alpha Tocopheryl acetate	MeSH
3,4-dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol	MeSH
Acetate, tocopherol	MeSH
alpha Tocopherol	MeSH
alpha Tocopherol acetate	MeSH
alpha Tocopherol succinate	MeSH
alpha-Tocopheryl calcium succinate	MeSH

Chemical Formula

C₃₁H₅₂O₃

Average Molecular Mass

472.743 g/mol

Monoisotopic Mass

472.392 g/mol

CAS Registry Number

58-95-7

IUPAC Name

(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate

Traditional Name

tocopheryl acetate

SMILES

[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

InChI Key

ZAKOWWREFLAJOT-CEFNRUSXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tocol (CHEBI:32321 )

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	2.9e-06 g/L	ALOGPS
logP	9.19	ALOGPS
logP	10.42	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	144.53 m³·mol⁻¹	ChemAxon
Polarizability	60.48 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-3910400000-2250f523f7b8e8106e4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00e9-0140900000-f4cdaecad3d8e3db1671	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3890300000-342907566cf270d7c62d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5980000000-641cd1567fdfee5586b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-1010900000-21cdf11fe09b0fa67655	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05di-3130900000-8b66631f22b5f86aefe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nml-5531900000-93c1fb377ca9b4d01608	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

Not Available

PubChem Compound ID

86472

Kegg Compound ID

C13202

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

ALPHA-TOCOPHEROL ACETATE (CHEM007679)

Structure for CHEM007679: ALPHA-TOCOPHEROL ACETATE