1-ethoxy-3-methyl-1-oxobutan-2-aminium chloride

• ChemBase ID: 302517
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: CCOC(=O)C(C(C)C)[NH3+].[Cl-]
• Canonical SMILES: CCOC(=O)C(C(C)C)[NH3+].[Cl-]
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H
• InChIKey: PQGVTLQEKCJXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-methyl-1-oxobutan-2-aminium chloride
• IUPAC Traditional name: 1-ethoxy-3-methyl-1-oxobutan-2-aminium chloride
• Synonyms: H-DL-Val-OEt.HCl; DL-Valine ethyl ester hydrochloride; DL-缬氨酸乙酯盐酸盐

Database IDs

• CAS Number: 23358-42-1
• EC Number: 245-606-8
• MDL Number: MFCD00067542
• Beilstein Number: 3912411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1343907
• LogD (pH = 7.4): 0.47019258
• Log P: 0.81148595
• Molar Refractivity: 50.3034 cm^3
• Polarizability: 15.861634 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 94°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%