3-(2-Ethylhexyloxy)-1,2-propanediol - ≥98%(GC) , CAS No.70445-33-9

CAS: 70445-33-9 Cat. No.: E156476 分子式: C₁₁H₂₄O₃ 分子量: 204.31 EC番号: 615-116-2

GRADE & PURITY ≥98%(GC)

Synonyms

UNII-147D247K3P | SY055478 | SCHEMBL99276 | Ethylhexyl Glycerin;Octoxyglycerin;3-(2-Ethylhexyloxy)propane-1,2-diol | BCP30328 | ETHYLHEXYLGLYCERIN [INCI] | 147D247K3P | AKOS030240472 | MFCD03790878 | 3-[(2-Ethylhexyl)oxy]-1,2-propanediol | Octoxyglycerin

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

UNII-147D247K3P | SY055478 | SCHEMBL99276 | Ethylhexyl Glycerin;Octoxyglycerin;3-(2-Ethylhexyloxy)propane-1,2-diol | BCP30328 | ETHYLHEXYLGLYCERIN [INCI] | 147D247K3P | AKOS030240472 | MFCD03790878 | 3-[(2-Ethylhexyl)oxy]-1,2-propanediol | Octoxyglycerin

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488196370
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488196370
• カノニカル・スマイル: CCCCC(CC)COCC(CO)O
• IUPAC Name: 3-(2-ethylhexoxy)propane-1,2-diol
• InChIKey: NCZPCONIKBICGS-UHFFFAOYSA-N
• INCHI: 1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3
• 異性体SMILES: CCCCC(CC)COCC(CO)O
• RTECS: TY6462200
• 分子量: 204.31
• Reaxy-Rn: 6497012
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6497012&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Glycerolipids
      • Subclass Monoradylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Glycerolipids
• Subclass: Monoradylglycerols
• Intermediate Tree Nodes: Not available
• Direct Parent: Monoalkylglycerols
• Alternative Parents: 1-O-alkylglycerols Glycerol ethers Secondary alcohols 1,2-diols Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monoalkylglycerol - 1-o-alkylglycerol - Glycerol ether - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.
• 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

化学的性質と物理的性質

• 屈折率: 1.45
• 引火点（°C）: 152 °C
• 融点（°C）: 152 °C
• 分子量: 204.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 204.173 Da
• Monoisotopic Mass: 204.173 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 117.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Yijie Li, Shun Zeng, Weinong Zhang, Junbo He, Jiangtao Feng.  (2025)  Antifungal Activity and Mechanistic Insights of 1-O-Alkylglycerols against Monilinia fructigena.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41031789] [10.1021/acs.jafc.5c07375]