ethyl 6-aminohexanoate

• ChemBase ID: 297460
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: CCOC(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)OCC
• InChI: InChI=1S/C8H17NO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7,9H2,1H3
• InChIKey: NJNQDCIAOXIFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-aminohexanoate
• IUPAC Traditional name: ethyl 6-aminohexanoate
• Synonyms: 6-Aminocaproic acid ethyl ester; 6-Aminohexanoic acid ethyl ester; Ethyl 6-aminohexanoate; 6-氨基己酸乙酯

Database IDs

• CAS Number: 371-34-6
• MDL Number: MFCD00233495
• PubChem SID: 180682991
• PubChem CID: 406972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2539504
• LogD (pH = 7.4): -1.8341701
• Log P: 0.7700377
• Molar Refractivity: 44.1775 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%