di-tert-butyl oxalate

• ChemBase ID: 150888
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CC(C)(C)OC(=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C10H18O4/c1-9(2,3)13-7(11)8(12)14-10(4,5)6/h1-6H3
• InChIKey: CIYGMWIAXRMHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl oxalate
• IUPAC Traditional name: di-tert-butyl oxalate
• Synonyms: Di-tert-butyl oxalate; 二叔丁基草酸酯

Database IDs

• CAS Number: 691-64-5
• EC Number: 211-723-8
• MDL Number: MFCD00008806
• Beilstein Number: 1774415
• PubChem SID: 162245048; 24858120
• PubChem CID: 69651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6026225
• LogD (pH = 7.4): 2.6026225
• Log P: 2.6026225
• Molar Refractivity: 51.588 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: (CH3)3COCOCOOC(CH3)3

DETAILS

Sigma Aldrich - 303402

Packaging
5, 25 g in glass bottle