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

CAS: 70445-33-9 Cat. No.: E156476 Fórmula: C₁₁H₂₄O₃ Peso molecular: 204.31 Número CE: 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

Sinónimos

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

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 488196370
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196370
• Sorrisos canónicos: 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
• SMILES isoméricas: CCCCC(CC)COCC(CO)O
• RTECS: TY6462200
• Peso molecular: 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
    • Classe Glycerolipids
      • Subclass Monoradylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.45
• Ponto de inflamação (°C): 152 °C
• Ponto de fusão (°C): 152 °C
• Peso molecular: 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

Referências

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]