dl-alpha-Tocopheryl acetate (CED0007729)

Record Information

Version

1.0

Creation Date

2016-05-22 03:31:22 UTC

Update Date

2026-05-14 19:42:18 UTC

Accession Number

CHEM016426

Identification

Common Name

dl-alpha-Tocopheryl acetate

Class

Small Molecule

Description

dl-alpha-Tocopheryl acetate is an organic compound with the formula C31H52O3 and an average molecular weight of 472.75 g/mol. dl-alpha-Tocopheryl acetate belongs to the quinone and hydroquinone lipids, a subclass of prenol lipids within the organic compounds. This substance is found in or released from 17 recorded sources across several categories. Within household cleaning and consumer products, it is associated with bleaching agents, cigar cigarettes, non electric simulated smoking devices, perfumes within detergents and soaps, and soap detergents, among three others. In the domain of electrical and electronic equipment, it is identified in antennas, electrodes, magnets, conductors or conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices, as well as two additional sources. Furthermore, it is found in food, food processing and cookware, specifically in food preservation and the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DL-a-Tocopheryl acetate	Generator
DL-a-Tocopheryl acetic acid	Generator
DL-alpha-Tocopheryl acetic acid	Generator
DL-Α-tocopheryl acetate	Generator
DL-Α-tocopheryl acetic acid	Generator

Chemical Formula

C₃₁H₅₂O₃

Average Molecular Mass

472.754 g/mol

Monoisotopic Mass

472.392 g/mol

CAS Registry Number

52225-20-4

IUPAC Name

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

Traditional Name

(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-yl 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-/m0/s1

InChI Key

ZAKOWWREFLAJOT-BVXAZASISA-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

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	59.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-0140900000-f4cdaecad3d8e3db1671	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3890300000-342907566cf270d7c62d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-5980000000-641cd1567fdfee5586b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-1010900000-21cdf11fe09b0fa67655	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05di-3130900000-8b66631f22b5f86aefe6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0nml-5531900000-93c1fb377ca9b4d01608	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
8895.0	Log mg/kg	[5000:16000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Alpha-tocopherol transfer protein	P49638	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	PH domain leucine-rich repeat-containing protein phosphatase 1	O60346	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	1483.42
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	5.0602
Click to view 3D structure	Glutathione S-transferase P	P09211	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	Prolyl oligopeptidase family protein	A6H249	Flavobacterium psychrophilum (strain JIP02/86 / ATCC 49511)	Predicted (SEA)	11.2881
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	5025.71
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	1567.73
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	3507.11
Click to view 3D structure	Bile salt export pump	O70127	Rattus norvegicus	Predicted (SEA)	5.2159
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	107.121
Click to view 3D structure	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase	P9WQP7	Mycobacterium tuberculosis	Predicted (SEA)	25.9238
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	6759.88
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7429.46
Click to view 3D structure	Forkhead box protein M1	Q08050	Humans	Predicted (SEA)	23.6662
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	3826.13
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	3629.88
Click to view 3D structure	Nuclear hormone receptor isoform A	A0A0K0EQJ4	Strongyloides stercoralis	Predicted (SEA)	24.9896
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	5288.38
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	5874.04
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7219.5
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	6796.08
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	66.4054
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	2185.46
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	214.708