2-aminooctanoic acid

• ChemBase ID: 102170
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: CCCCCCC(N)C(=O)O
• Canonical SMILES: CCCCCCC(C(=O)O)N
• InChI: InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
• InChIKey: AKVBCGQVQXPRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminooctanoic acid
• IUPAC Traditional name: (+-)-2-aminooctanoic acid
• Synonyms: DL-2-Aminocaprylic acid; 2-aminooctanoic acid; DL-α-AMINO-n-CAPRYLIC ACID; DL-2-Aminooctanoic acid; DL-α-AMINOCAPRYLIC ACID; 2-Aminocaprylic acid; 2-Aminooctanoic acid; DL-2-氨基羊脂酸; DL-2-氨基辛酸; 2-氨基正辛酸; 2-氨基辛酸

Database IDs

• CAS Number: 644-90-6
• EC Number: 211-424-2
• MDL Number: MFCD00008102
• Beilstein Number: 1722614
• PubChem SID: 24853027; 24846247; 162088083
• PubChem CID: 69522

CALCULATED PROPERTIES

• Acid pKa: 2.892612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5397087
• LogD (pH = 7.4): -0.54184943
• Log P: -0.5391839
• Molar Refractivity: 43.4253 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~295 °C (dec.); 260 °C (dec.)(lit.); 260°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RH0365500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5% (NT); 97%; 99%
• Ignition Residue: ≤0.1%
• Linear Formula: CH3(CH2)5CH(NH2)CO2H; CH3(CH2)5CH(NH2)COOH
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02100439

Crystalline

MP Biomedicals - 05203475

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217700

Packaging
5 g in glass bottle