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119-13-1 molecular structure
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(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

ChemBase ID: 104714
Molecular Formular: C27H46O2
Molecular Mass: 402.65294
Monoisotopic Mass: 402.34978071
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)cc(O)c2
Canonical SMILES:
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C
InChI:
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1
InChIKey:
GZIFEOYASATJEH-VHFRWLAGSA-N

Cite this record

CBID:104714 http://www.chembase.cn/molecule-104714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
IUPAC Traditional name
delta tocopherol
Synonyms
(2R)-3,4-Dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
(2R,4'R,8'R)-δ-Tocopherol
(R,R,R)-δ-Tocopherol
8-Methyltocol
D-δ-Tocopherol
E 309
E-Mix D
δ-D-Tocopherol
δ-Vitamin E
δ-Tocopherol (>90%)
Delta-Tocopherol
D-δ-TOCOPHEROL
(+)-δ-Tocopherol
δ-Tocopherol
(+)-δ-生育酚
δ-生育酚
CAS Number
119-13-1
EC Number
204-299-0
MDL Number
MFCD20486794
PubChem SID
162091963
24871421
PubChem CID
92094
CHEBI ID
47772
CHEMBL
1451395
Chemspider ID
83144
Unique Ingredient Identifier
JU84X1II0N
Wikipedia Title
Delta-Tocopherol
E Number
E309

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.141713  H Acceptors
H Donor LogD (pH = 5.5) 9.480865 
LogD (pH = 7.4) 9.480092  Log P 9.480874 
Molar Refractivity 125.2917 cm3 Polarizability 49.44939 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Brownish Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C), Store Under Nitrogen, Protect from light expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
90% expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 100 mg expand Show data source
Feature
standard type fat soluble vitamin expand Show data source
Empirical Formula (Hill Notation)
C27H46O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 47784 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 47784.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - T526150 external link
One of the naturally occurring forms of Vitamin E. Isolated from soybean oil.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Emerson, et al.: Science, 83, 421 (1936)
  • • Bieri, J.G., et al.: J. Nutr., 104, 850 (1936)
  • • Jiang, Q., et al.: Am. J. Clin. Nutr., 74, 714 (1936)
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PATENTS

PATENTS

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INTERNET

INTERNET

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