octyl 5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 295753
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: CCCCCCCCOC(=O)C1CCC(=O)N1
• Canonical SMILES: CCCCCCCCOC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-10-17-13(16)11-8-9-12(15)14-11/h11H,2-10H2,1H3,(H,14,15)
• InChIKey: SXDPDVGGPOQXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: octyl 5-oxopyrrolidine-2-carboxylate
• Synonyms: n-Octyl L-pyroglutamate; L-Pyroglutamic acid n-octyl ester; n-Octyl L-2-pyrrolidinone-5-carboxylate; L-2-吡咯烷酮-5-羧酸正辛酯

Database IDs

• CAS Number: 4931-70-8
• EC Number: 225-569-4
• MDL Number: MFCD00236053
• Beilstein Number: 478315
• PubChem SID: 180681284
• PubChem CID: 3861700

CALCULATED PROPERTIES

• Acid pKa: 11.311752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3583975
• LogD (pH = 7.4): 2.358351
• Log P: 2.358398
• Molar Refractivity: 65.1345 cm^3
• Polarizability: 25.933228 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140°C/0.06mm
• Refractive Index: 1.4720

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%