Orthobutyric acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol

Base Information

• Chemical Name: Orthobutyric acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
• CAS No.: 70636-95-2
• Molecular Formula: C12H22 O3
• Molecular Weight: 214.3
• DSSTox Substance ID: DTXSID30220911
• Wikidata: Q83098428
• Mol file: 70636-95-2.mol

Synonyms:70636-95-2;Orthobutyric acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol;1-Propyl-4-tert-butylbicycloorthocarboxylate;2,6,7-Trioxabicyclo(2.2.2)octane, 4-tert-butyl-1-propyl-;DTXSID30220911

Chemical Property of Orthobutyric acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol

Chemical Property:

• Vapor Pressure: 0.055mmHg at 25°C
• Boiling Point: 241.7°C at 760 mmHg
• Flash Point: 78.9°C
• PSA: 27.69000
• Density: 1.04g/cm³
• LogP: 2.54980
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.15689456
• Heavy Atom Count: 15
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC12OCC(CO1)(CO2)C(C)(C)C

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