Phytol - ≥97%, stabilized with BHT,mixture of isomers , CAS No.7541-49-3

CAS: 7541-49-3 Cat. No.: P171274 Molecular Weight: 296.53 Beilstein Registry Number: 1726100 EC Number: 616-221-6 PubChem CID: 5366244

GRADE & PURITY ≥97%, stabilized with BHT,mixture of isomers

Synonyms

LS-14831 | 3,7,11,15-Tetramethyl-2-hexadecen-1-ol-, (2E,7R,11R)- | 3,7,11,15-Tetramethyl-2-hexadecen-1-ol (mixture of isomers) | Z56347285 | 2,2'-((2-((carboxymethyl)(2-hydroxyethyl)amino)ethyl)azanediyl)diacetic acid | (E)-3,7,11,15-tetramethylhexadec-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

LS-14831 | 3, 7, 11, 15-Tetramethyl-2-hexadecen-1-ol-, (2E, 7R, 11R)- | 3, 7, 11, 15-Tetramethyl-2-hexadecen-1-ol (mixture of isomers) | Z56347285 | 2, 2'-((2-((carboxymethyl)(2-hydroxyethyl)amino)ethyl)azanediyl)diacetic acid | (E)-3, 7, 11, 15-tetramethylhexadec-2-

Specifications & Purity

≥97%, stabilized with BHT, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195463
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195463
• Canonical Smiles: CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
• IUPAC Name: (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
• InChIKey: BOTWFXYSPFMFNR-HMMYKYKNSA-N
• INCHI: 1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+
• Isomeric SMILES: CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C
• WGK Germany: 1
• PubChem CID: 5366244
• Molecular Weight: 296.53
• Beilstein: 1726100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic diterpenoids
• Alternative Parents: Long-chain fatty alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic diterpenoid - Long chain fatty alcohol - Fatty alcohol - Fatty acyl - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
• External Descriptors: Not available

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

Associated Targets(Human)

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KB (17409 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20/D 1.463 (lit.)
• Boil Point(°C): 202-204 °C/10 mmHg (lit.)
• Molecular Weight: 296.500 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 13
• Exact Mass: 296.308 Da
• Monoisotopic Mass: 296.308 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 255.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Liping Du, Chao Wang, Chenxia Zhang, Lijuan Ma, Yongquan Xu, Dongguang Xiao.  (2019)  Characterization of the volatile and sensory profile of instant Pu-erh tea using GC × GC-TOFMS and descriptive sensory analysis.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2019.02.036]