4-(tert-butoxy)-4-oxobutanoic acid

• ChemBase ID: 149407
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC(C)(C)OC(=O)CCC(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
• InChIKey: PCOCFIOYWNCGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(tert-butoxy)-4-oxobutanoic acid
• Synonyms: mono-tert-Butyl succinate; 4-(tert-Butoxy)-4-oxobutanoic acid; 琥珀酸单叔丁酯

Database IDs

• CAS Number: 15026-17-2
• MDL Number: MFCD00273441
• PubChem SID: 24878932; 162243572
• PubChem CID: 4139107

CALCULATED PROPERTIES

• Acid pKa: 4.444337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28945297
• LogD (pH = 7.4): -2.0520627
• Log P: 0.80137074
• Molar Refractivity: 42.1117 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)3OCO(CH2)2CO2H

DETAILS

Sigma Aldrich - 547352

Packaging
5 g in glass bottle