Phytantriol (mixture of isomers) - ≥95%(GC) , CAS No.74563-64-7

CAS: 74563-64-7 Cat. No.: P160675 Molecular Weight: 330.55 EC Number: 277-923-2 PubChem CID: 3018525

GRADE & PURITY ≥95%(GC)

Synonyms

CHEBI:47770 | ORISTAR PTT | 1,2,3-Hexadecanetriol, 3,7,11,15-tetramethyl- | AMY13855 | AKOS028110025 | PHYTANTRIOL [MI] | UNII-8LVI07A72W | 1,2,3-Trihydroxy-3,7,11,15-tetramethylhexadecane | 1,2,3-Hexadecanetriol,3,7,11,15-tetramethyl- | PHYTANTRIOL [INCI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CHEBI:47770 | ORISTAR PTT | 1, 2, 3-Hexadecanetriol, 3, 7, 11, 15-tetramethyl- | AMY13855 | AKOS028110025 | PHYTANTRIOL [MI] | UNII-8LVI07A72W | 1, 2, 3-Trihydroxy-3, 7, 11, 15-tetramethylhexadecane | 1, 2, 3-Hexadecanetriol, 3, 7, 11, 15-tetramethyl- | PHYTANTRIOL [INCI

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488194180
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194180
• Canonical Smiles: CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O
• IUPAC Name: 3,7,11,15-tetramethylhexadecane-1,2,3-triol
• InChIKey: CGIHFIDULQUVJG-UHFFFAOYSA-N
• INCHI: 1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3
• Isomeric SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O
• PubChem CID: 3018525
• Molecular Weight: 330.55
• Reaxy-Rn: 1866094

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 Tertiary alcohols Secondary alcohols Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic diterpenoid - Long chain fatty alcohol - Fatty alcohol - Fatty acyl - Tertiary alcohol - Secondary alcohol - Polyol - 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: triol

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: Insoluble in water; Very soluble in Acetone,Ethanol,Ether
• Sensitivity: Air Sensitive
• Refractive Index: 1.47
• Specific Rotation[α]: 3° (C=1,MeOH)
• Flash Point(°F): 199°C(lit.)
• Flash Point(°C): 199°C(lit.)
• Molecular Weight: 330.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 330.313 Da
• Monoisotopic Mass: 330.313 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Lining Pan, Yaqiong Qin, Mantang Chen, Huimin Liu, Shaofeng Liu, Xuehui Sun, Xiaoyu Wang, Li Chen, Fuwei Xie, Huapeng Cui, Tao Wang, Ruihong Liu, Peijian Sun.  (2022)  Accurate identification and quantification of ultra-multi-target flavours in essential oils through a combination of retention index distribution-based parallel dual-column GC-MS/MS and analyte protectants.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2022.116186]

2. Zhiqi Shi, Qing Wang, Qing Li, Fan Jia, Weifeng Xu.  (2025)  Oleanolic Acid Cubic Liquid Crystal Nanoparticle-Based Thermosensitive Gel Attenuates Depression Symptoms in Chronic Unpredictable Mild Stress Rats.  Drug Design Development and Therapy,      [PMID:39911446] [10.2147/DDDT.S484567]

3. Zhiqi Shi, Fan Jia, Xiaoyu Tang, Qing Li.  (2025)  Oleanolic acid cubic liquid crystal nanoparticle-based thermosensitive gel attenuates knee osteoarthritis symptoms in rats.  Frontiers in Pharmacology,      [PMID:41487490] [10.3389/fphar.2025.1730566]