ALPHA-TOCOPHEROL ACETATE (CED0001421)

Record Information
Version1.0
Creation Date2016-05-19 02:29:01 UTC
Update Date2026-05-14 19:39:22 UTC
Accession NumberCHEM007679
Identification
Common NameALPHA-TOCOPHEROL ACETATE
ClassSmall Molecule
Description
ALPHA-TOCOPHEROL ACETATE (C31H52O3) is a compound with an average molecular weight of 472.74 g/mol. ALPHA-TOCOPHEROL ACETATE belongs to the quinone and hydroquinone lipids, a subclass of prenol lipids within the organic compounds. It serves several industrial roles, acting as a preservative, a flavouring and nutrient, and a fragrance. Additionally, it functions as an antioxidant in both biological and industrial contexts (PMC7333894). The compound is found in or released from 21 recorded sources. These include drinking water and water supply (drinking water), as well as food, food processing and cookware, specifically in the processing of meats and the preparation of vinegar, wine, or sparkling wine, and food contact materials. In the household cleaning and consumer products sector, it is associated with soap dispensers, other smoking requisites, pipe accessories, and non-electric simulated smoking devices. Within building and construction, it is found in floors, ceilings, fencing, and sunshades awnings or outside screens. It is also present in electrical and electronic equipment, including magnets, power cables, antennas, line transmission systems, and radio transmission systems, among two other sources. Recorded exposure routes for this compound include oral, inhalation, and touch. At the molecular level, ALPHA-TOCOPHEROL ACETATE interacts with six recorded protein targets. These include protein kinase C beta type (PRKCB), nuclear receptor subfamily 1 group I member 2 (NR1I2), SEC14-like protein 2 (SEC14L2), SEC14-like protein 3 (SEC14L3), and two other proteins.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Tocopherol acetateKegg
VectanKegg
Tocopherol acetic acidGenerator
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetic acidGenerator
Tocopherol succinateMeSH
Tocopherol, D-alphaMeSH
Tocopheryl acetateMeSH
alpha-Tocopherol succinateMeSH
D-alpha TocopherolMeSH
D-alpha-Tocopheryl acetateMeSH
Calcium succinate, alpha-tocopherylMeSH
R,R,R-alpha-TocopherolMeSH
Succinate, tocopherolMeSH
alpha Tocopherol hemisuccinateMeSH
alpha Tocopheryl calcium succinateMeSH
alpha-TocopherolMeSH
alpha-Tocopherol acetateMeSH
alpha-Tocopherol hemisuccinateMeSH
D alpha TocopherolMeSH
D alpha Tocopheryl acetateMeSH
3,4-dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-olMeSH
Acetate, tocopherolMeSH
alpha TocopherolMeSH
alpha Tocopherol acetateMeSH
alpha Tocopherol succinateMeSH
alpha-Tocopheryl calcium succinateMeSH
Chemical FormulaC31H52O3
Average Molecular Mass472.743 g/mol
Monoisotopic Mass472.392 g/mol
CAS Registry Number58-95-7
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 Nametocopheryl 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 IdentifierInChI=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 KeyZAKOWWREFLAJOT-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentVitamin 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.9e-06 g/LALOGPS
logP9.19ALOGPS
logP10.42ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity144.53 m³·mol⁻¹ChemAxon
Polarizability60.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0159-3910400000-2250f523f7b8e8106e4eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00e9-0140900000-f4cdaecad3d8e3db1671Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3890300000-342907566cf270d7c62dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-5980000000-641cd1567fdfee5586b2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-1010900000-21cdf11fe09b0fa67655Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05di-3130900000-8b66631f22b5f86aefe6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0nml-5531900000-93c1fb377ca9b4d01608Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
8895.0Log mg/kg[5000:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
602MolluscicidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
Pathways
1 pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Alpha-tocopherol transfer protein structureClick to view 3D structureAlpha-tocopherol transfer proteinP49638HumansPredicted (SEA)0.155698
Click to view 3D structurePH domain leucine-rich repeat-containing protein phosphatase 1O60346HumansPredicted (SEA)0.389246
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)1483.42
Click to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)5.0602
Glutathione S-transferase P structureClick to view 3D structureGlutathione S-transferase PP09211HumansPredicted (SEA)2.02408
Click to view 3D structureProlyl oligopeptidase family proteinA6H249Flavobacterium psychrophilum (strain JIP02/86 / ATCC 49511)Predicted (SEA)11.2881
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)5025.71
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)1567.73
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)3507.11
Click to view 3D structureBile salt export pumpO70127Rattus norvegicusPredicted (SEA)5.2159
M-phase inducer phosphatase 1 structureClick to view 3D structureM-phase inducer phosphatase 1P30304HumansPredicted (SEA)107.121
Click to view 3D structure3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomeraseP9WQP7Mycobacterium tuberculosisPredicted (SEA)25.9238
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)6759.88
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7429.46
Forkhead box protein M1 structureClick to view 3D structureForkhead box protein M1Q08050HumansPredicted (SEA)23.6662
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)3826.13
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)3629.88
Click to view 3D structureNuclear hormone receptor isoform AA0A0K0EQJ4Strongyloides stercoralisPredicted (SEA)24.9896
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)5288.38
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)5874.04
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7219.5
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)6796.08
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)66.4054
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)2185.46
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)214.708
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID86472
Kegg Compound IDC13202
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References