Orthovaleric acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol

Base Information

• Chemical Name: Orthovaleric acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
• CAS No.: 70636-97-4
• Molecular Formula: C12H22 O3
• Molecular Weight: 214.3
• DSSTox Substance ID: DTXSID50220913
• Wikidata: Q83098433
• Mol file: 70636-97-4.mol

Synonyms:70636-97-4;Orthovaleric acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol;2,6,7-Trioxabicyclo(2.2.2)octane, 1-butyl-4-propyl-;2,6,7-Trioxabicyclo[2.2.2]octane, 1-butyl-4-propyl-;DTXSID50220913;LS-98491

Chemical Property of Orthovaleric acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol

Chemical Property:

• Vapor Pressure: 0.029mmHg at 25°C
• Boiling Point: 253.5°C at 760 mmHg
• Flash Point: 83.2°C
• PSA: 27.69000
• Density: 1.019g/cm³
• LogP: 2.69390
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 214.15689456
• Heavy Atom Count: 15
• Complexity: 190

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC12OCC(CO1)(CO2)CCC

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