1,4-di-tert-butyl 2-isocyanobutanedioate

• ChemBase ID: 152259
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-9(14-7)11(16)18-13(4,5)6/h9H,8H2,1-6H3
• InChIKey: JNMQDAODIJHZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl 2-isocyanobutanedioate
• IUPAC Traditional name: 1,4-di-tert-butyl 2-isocyanobutanedioate
• Synonyms: DL-Aspartic acid di-tert-butyl ester isocyanide; Di-tert-butyl 2-isocyanosuccinate; DL-天冬氨酸异氰酸二叔丁酯; 2-异氰琥珀酸二叔丁酯

Database IDs

• CAS Number: 1027757-05-6
• MDL Number: MFCD03411281
• PubChem SID: 24873781; 162246404
• PubChem CID: 3301397

CALCULATED PROPERTIES

• Acid pKa: 15.993918
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07956738
• LogD (pH = 7.4): 0.07956738
• Log P: -0.15376596
• Molar Refractivity: 75.2749 cm^3
• Polarizability: 26.563549 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-59 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: (CH3)3COCOCH2CH(NC)COOC(CH3)3

DETAILS

Sigma Aldrich - 51492

Packaging
250 mg in glass bottle