Record Information
Version1.0
Creation date2010-04-08 22:10:13 UTC
Update date2015-07-20 22:51:30 UTC
Primary IDFDB012538
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Tocopherol acetate
Descriptionalpha-Tocopherol acetate, also known as a-tocopherol acetic acid, 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. Based on a literature review a significant number of articles have been published on alpha-Tocopherol acetate.
CAS Number58-95-7
Structure
Thumb
Synonyms
SynonymSource
a-Tocopherol acetateGenerator
a-Tocopherol acetic acidGenerator
alpha-Tocopherol acetic acidGenerator
Α-tocopherol acetateGenerator
Α-tocopherol acetic acidGenerator
(+)-alpha -Tocopherol acetateHMDB
(+)-alpha -Tocopheryl acetateHMDB
(+)-alpha-Tocopherol acetateHMDB
(+)-alpha-Tocopheryl acetateHMDB
(+-)-alpha-Tocopherol acetateHMDB
(2R,4'r,8'r)-alpha-Tocopherol acetateHMDB
(2R,4'r,8'r)-alpha-Tocopheryl acetateHMDB
(R,R,R)-alpha-Tocopheryl acetateHMDB
AlfacolHMDB
all-rac-alpha-Tocopheryl acetateHMDB
alpha -Tocopherol acetateHMDB
alpha -Tocopheryl acetateHMDB
alpha-Tocopherol acetate, all racHMDB
alpha-Tocopheryl acetateHMDB
Combinal eHMDB
ContopheronHMDB
Copherol 1250HMDB
Covitol 1100HMDB
Covitol 1360HMDB
D,L-alpha-Tocopheryl acetateHMDB
D-alpha -Tocopherol acetateHMDB
D-alpha -Tocopheryl acetateHMDB
D-alpha-Tocopherol acetateHMDB
D-alpha-Tocopheryl acetateHMDB, MeSH
D-Vitamin e acetateHMDB
DL-alpha Tocopheryl acetateHMDB
DL-alpha-Tocopherol acetateHMDB
DL-alpha-Tocopheryl acetateHMDB
e-FerolHMDB
e-ToplexHMDB
e-VicotratHMDB
EcofrolHMDB
ECONHMDB
endo e DompeHMDB
Ephynal acetateHMDB
Epsilan-mHMDB
ErevitHMDB
FertilvitHMDB
GevexHMDB
JuvelaHMDB
O-Acetyl-alpha-tocopherolHMDB
Rovimix e 50SdHMDB
SpondyvitHMDB
Syntopherol acetateHMDB
TocopherexHMDB
Tocopherol acetateHMDB, MeSH
Tocopherol acetate (JP15)HMDB
Tocopheryl acetateHMDB
TocophrinHMDB
TofaxinHMDB
Tokoferol acetateHMDB
VectanHMDB
Vitamin e acetateHMDB
Vitamin e acetate DL-formHMDB
Vitamin e acetate, ((2R*(4R*,8R*))-(+-))-isomerHMDB
Vitamin e acetate, (2R-(2R*(4R*,8R*)))-isomerHMDB
Vitamin ealpha acetateHMDB
2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetic acidGenerator
Tocopherol succinateMeSH
alpha Tocopherol succinateMeSH
Acetate, tocopherolMeSH
Calcium succinate, alpha-tocopherylMeSH
R,R,R-alpha-TocopherolMeSH
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
Succinate, tocopherolMeSH
alpha Tocopherol hemisuccinateMeSH
Tocopherol, D-alphaMeSH
alpha TocopherolMeSH
alpha Tocopherol acetateMeSH
alpha-Tocopheryl calcium succinateMeSH
alpha-Tocopherol succinateMeSH
D-alpha TocopherolMeSH
(+-)-alpha-tocopherol acetatebiospider
(+)-α-tocopherol acetatebiospider
(+)-α-tocopheryl acetatebiospider
(+)-alpha-tocopherol acetatebiospider
(+)-alpha-tocopheryl acetatebiospider
(2R,4'R,8'r)-alpha-tocopherol acetateHMDB
(2R,4'R,8'R)-alpha-Tocopheryl acetatebiospider
(r,r,r)-alpha-tocopheryl acetatebiospider
α-tocopherol acetatebiospider
α-tocopheryl acetatebiospider
All-rac-alpha-tocopheryl acetatebiospider
Alpha-tocopherol acetatebiospider
alpha-Tocopherol acetate, (2R,4'R,8'R)-biospider
Alpha-tocopherol acetate, all racbiospider
Alpha-tocopherol acetate, DL-biospider
Alpha-tocopheryl acetatebiospider
Combinal Edb_source
D-α-tocopherol acetatebiospider
D-α-tocopheryl acetatebiospider
D-alpha-tocopherol acetatebiospider
D-alpha-tocopheryl acetatebiospider
D-vitamin e acetatebiospider
D,l-alpha-tocopheryl acetatebiospider
DL-alpha tocopheryl acetatebiospider
DL-alpha-tocopherol acetatebiospider
DL-alpha-tocopheryl acetatebiospider
E-ferolbiospider
E-toplexbiospider
E-vicotratbiospider
Endo e dompebiospider
O-acetyl-alpha-tocopherolbiospider
Rovimix E 50SDbiospider
Tocopheryl acetate, d-alpha-biospider
Vectan (TN)biospider
Vitamin E acetatedb_source
vitamin E acetate, ((2R*(4R*,8R*))-(+-))-isomerbiospider
vitamin E acetate, (2R-(2R*(4R*,8R*)))-isomerbiospider
Vitamin e acetate, d-biospider
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
Polarizability60.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC31H52O3
IUPAC name2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate
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
InChI KeyZAKOWWREFLAJOT-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1
Average Molecular Weight472.7428
Monoisotopic Molecular Weight472.39164553
Classification
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.76%; H 11.09%; O 10.15%DFC
Melting PointMp 26.5-27.5°DFC
Boiling PointBp0.02 205° (bath)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D +3.03 (c, 5 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSalpha-Tocopherol acetate, non-derivatized, GC-MS Spectrumsplash10-001i-7781900000-34720c5a64f531f3bbd6Spectrum
GC-MSalpha-Tocopherol acetate, non-derivatized, GC-MS Spectrumsplash10-014i-0910200000-819205321bef0c8e5662Spectrum
GC-MSalpha-Tocopherol acetate, non-derivatized, GC-MS Spectrumsplash10-001i-7781900000-34720c5a64f531f3bbd6Spectrum
GC-MSalpha-Tocopherol acetate, non-derivatized, GC-MS Spectrumsplash10-014i-0910200000-819205321bef0c8e5662Spectrum
Predicted GC-MSalpha-Tocopherol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9863700000-860ed6804ed9ef738587Spectrum
Predicted GC-MSalpha-Tocopherol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSalpha-Tocopherol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSalpha-Tocopherol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4i-0290200000-5d5efc5b967bb98d0bba2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4i-0171900000-32ce71aff04326c1e90a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-014r-0011900000-eba1fbfe21346022c1c32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-0941500000-dd2abc64beceb66585162021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0551900000-535419307c506ce4d4142021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014j-0911100000-fa9aa6a4419d605788332021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-0140900000-b2c7acb082d332d4a6192017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3890300000-1d8cb7d9b05bc338d7092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5980100000-f3baed50b0dcd5b128452017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-1000900000-724cbdaba8fb866937b72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-3130900000-5e94c50a5c9c593e553f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0nml-5532900000-c469b7eb6c3aa5daf39f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1002900000-1abacf24080a9f18f97a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9228600000-9412d84848d59d73b9cc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9250000000-d1ff452b43816ca2aec32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-825a048b90377fe46a1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000200000-194615699dcde684e3502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9182400000-cbf1bb3d7d818d572e4c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID2033
ChEMBL IDCHEMBL247481
KEGG Compound IDNot Available
Pubchem Compound ID2117
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34227
CRC / DFC (Dictionary of Food Compounds) IDBDR14-R:HHV54-N
EAFUS ID3680
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference