β-Tocopherol - Moligand™, ≥98% , CAS No.16698-35-4

CAS: 16698-35-4 Cat. No.: D305123 Molecular Weight: 416.68 EC Number: 240-747-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

(+/-)-beta-Tocopherol | 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)- | CHEBI:47771 | (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol | ALLOCLAMIDE [INN] | beta -T

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description

β-Tocopherol is an analogue of vitamin E, exhibits antioxidant properties. β-Tocopherol can inhibit tyrosinase activity and melanin synthesis. β-Tocopherol also can prevent the inhibition of cell growth and of PKC activity caused by d-alpha-tocopherol.

Specifications

Synonyms

(+/-)-beta-Tocopherol | 2H-1-Benzopyran-6-ol, 3, 4-dihydro-2, 5, 8-trimethyl-2-[(4R, 8R)-4, 8, 12-trimethyltridecyl]-, (2R)- | CHEBI:47771 | (2R)-2, 5, 8-trimethyl-2-[(4R, 8R)-4, 8, 12-trimethyltridecyl]-3, 4-dihydro-2H-1-benzopyran-6-ol | ALLOCLAMIDE [INN] | beta -T

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195860
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195860
• Canonical Smiles: CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
• IUPAC Name: (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
• InChIKey: WGVKWNUPNGFDFJ-DQCZWYHMSA-N
• INCHI: 1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
• Isomeric SMILES: CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O
• Molecular Weight: 416.68
• Reaxy-Rn: 1295371
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1295371&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Quinone and hydroquinone lipids
        • Level5 Vitamin E compounds
          • Level6 Tocopherols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Vitamin E compounds
• Direct Parent: Tocopherols
• Alternative Parents: Diterpenoids 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tocopherol - Diterpenoid - 1-benzopyran - Benzopyran - Chromane - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain.
• External Descriptors: Vitamin E

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 416.700 g/mol
• XLogP3: 10.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 416.365 Da
• Monoisotopic Mass: 416.365 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Sheng Zhou, Yuxiu Wen, Yiting Duan, Qi Li, Yuan Gao, Xiuzhu Yu.  (2021)  Functional Properties and Composition of New “Nut” Oil Obtained from Xanthium sibiricum Seeds.  EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY,  124  (4): (2100135).  [PMID:] [10.1002/ejlt.202100135]

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5. Linwei Zhao, Donghua Wang, Jiaye Yu, Xu Wang, Tong Wang, Dianyu Yu, Walid Elfalleh.  (2024)  Complex phospholipid liposomes co-encapsulated of proanthocyanidins and α-tocopherol: Stability, antioxidant activity and in vitro digestion simulation.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2024.104899]

6. Shuo Zou, Hongzeng Ai, Pengkai Xie, Yee-Ying Lee, Ying Huang, Hong Shyang Pei, Mingchen Xu, Yong Wang, Zhen Zhang.  (2025)  Design and mechanistic insights of diacylglycerol-based microemulsions for enhanced transdermal delivery: experimental optimization and molecular dynamics simulation.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:41205530] [10.1016/j.jcis.2025.139399]

7. Mengting Cui, Qingpeng Gao, Jinling Bai, Mengting Fu, Zhiyu Liu, Zhixin Ouyang, Liyun Kong, Le Ma.  (2025)  A Rapid and Sensitive Method for the Determination of Vitamin E and Carotenoids in Vegetables and Fruits Using Deep Eutectic Solvent-Based Dispersive Liquid-Liquid Microextraction.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:41478027] [10.1016/j.chroma.2025.466656]