1-benzyl 3-tert-butyl propanedioate

• ChemBase ID: 88682
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O=C(OC(C)(C)C)CC(=O)OCc1ccccc1
• Canonical SMILES: O=C(CC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
• InChIKey: XKXXXODAXXAFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-tert-butyl propanedioate
• IUPAC Traditional name: 1-benzyl 3-tert-butyl propanedioate
• Synonyms: Benzyl tert-butyl propane-1,3-dioate; Benzyl tert-butyl malonate 95%; Benzyl tert-butyl malonate; Malonic acid benzyl tert-butyl ester; Benzyl tert-butyl malonate; 丙二酸叔丁酯苯甲酯

Database IDs

• CAS Number: 72594-86-6
• EC Number: 000-000-0
• MDL Number: MFCD01075175
• Beilstein Number: 5434466
• PubChem SID: 162075603
• PubChem CID: 2736712

CALCULATED PROPERTIES

• Acid pKa: 12.286715
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7391036
• LogD (pH = 7.4): 2.739098
• Log P: 2.7391036
• Molar Refractivity: 66.9442 cm^3
• Polarizability: 26.594597 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4860

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%