8-aminooctanoic acid

• ChemBase ID: 88146
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: OC(=O)CCCCCCCN
• Canonical SMILES: NCCCCCCCC(=O)O
• InChI: InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
• InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-aminooctanoic acid
• IUPAC Traditional name: 8-aminooctanoic acid
• Synonyms: ω-Aminocaprylic acid; 8-Aminocaprylic acid; omega-Aminocaprylic acid; 8-Aminooctanoic acid 99%; γ-AMINOCAPRYLIC ACID; 8-Aminooctanoic acid; ω-氨基辛酸; 8-氨基辛酸

Database IDs

• CAS Number: 1002-57-9
• EC Number: 213-687-9
• MDL Number: MFCD00008245
• Beilstein Number: 1756493
• PubChem SID: 162075178; 24888376
• PubChem CID: 66085

CALCULATED PROPERTIES

• Acid pKa: 4.8309174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1746017
• LogD (pH = 7.4): -1.10739
• Log P: -1.1085718
• Molar Refractivity: 43.8618 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196°C; 194 °C (dec.)(lit.); 194-196(dec.)°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: NH2(CH2)7COOH

DETAILS

MP Biomedicals - 05206543

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 855294

Packaging
1, 5 g in glass bottle