1,5-di-tert-butyl 3-oxopentanedioate

• ChemBase ID: 145311
• Molecular Formular: C13H22O5
• Molecular Mass: 258.31078
• Monoisotopic Mass: 258.1467238
• SMILES: CC(C)(C)OC(=O)CC(=O)CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22O5/c1-12(2,3)17-10(15)7-9(14)8-11(16)18-13(4,5)6/h7-8H2,1-6H3
• InChIKey: KREDQIDLGFBDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-di-tert-butyl 3-oxopentanedioate
• IUPAC Traditional name: 1,5-di-tert-butyl 3-oxopentanedioate
• Synonyms: Di-tert-butyl 3-oxoglutarate; Di-tert-butyl 1,3-acetonedicarboxylate; 3-氧化戊二酸二叔丁酯; 1,3-丙酮二羧酸二叔丁酯

Database IDs

• CAS Number: 28009-80-5
• EC Number: 248-775-6
• MDL Number: MFCD00010184
• Beilstein Number: 2272995
• PubChem SID: 24856402; 162239517
• PubChem CID: 119788

CALCULATED PROPERTIES

• Acid pKa: 9.335623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.523714
• LogD (pH = 7.4): 2.5187726
• Log P: 2.2904441
• Molar Refractivity: 66.0324 cm^3
• Polarizability: 26.33513 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.); 58-61 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (NT); 98%
• Grade: purum
• Linear Formula: (CH3)3COOCCH2COCH2COOC(CH3)3

DETAILS

Sigma Aldrich - 270814

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 00635

Other Notes
Useful intermediate, e.g. building block for steroids1