rac-beta-Tocopherol - 50 mg/mL in hexane , CAS No.148-03-8

CAS: 148-03-8 Cat. No.: R275336 Molecular Weight: 416.68 EC Number: 205-708-5

GRADE & PURITY 50 mg/mL in hexane

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

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

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

50 mg/mL in hexane

Biochemical and Physiological Mechanisms

Vitamin E isoform. Antioxidant agent. Reduces the effects of α-tocopherol. Enhances resistance to photooxidative stress. Active in vivo . Orally active.

Storage

Desiccated, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• 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

• Solubility: Supplied in hexane (50 mg/ml)
• 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