tert-butoxy propan-2-yl carbonate

• ChemBase ID: 138377
• Molecular Formular: C8H16O4
• Molecular Mass: 176.21024
• Monoisotopic Mass: 176.10485899
• SMILES: CC(C)OC(=O)OOC(C)(C)C
• Canonical SMILES: CC(OC(=O)OOC(C)(C)C)C
• InChI: InChI=1S/C8H16O4/c1-6(2)10-7(9)11-12-8(3,4)5/h6H,1-5H3
• InChIKey: KDGNCLDCOVTOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butoxy propan-2-yl carbonate
• IUPAC Traditional name: tert-butoxy isopropyl carbonate
• Synonyms: tert-Butylperoxy isopropyl carbonate solution; 叔丁过氧化碳酸异丙酯 溶液

Database IDs

• CAS Number: 2372-21-6
• PubChem SID: 162232633
• PubChem CID: 75406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5202851
• LogD (pH = 7.4): 2.5202851
• Log P: 2.5202851
• Molar Refractivity: 43.3596 cm^3
• Polarizability: 17.6748 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 116.6 °F; 47 °C
• Density: 0.87 g/mL at 25 °C
• Refractive Index: n20/D 1.448

Safety Information

• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 3103
• German water hazard class: 2
• Hazard Class: 5.2
• Risk Statements: 7-10-41
• Safety Statements: 3/7-14-26-36/37/39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H242-H318
• GHS Precautionary statements: P220-P280-P305 + P351 + P338-P410 + P412-P420
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3103 5.2

Product Information

• Concentration: 75 wt. % in aliphatic hydrocarbons
• Linear Formula: (CH3)2CHOCO3C(CH3)3