hexadecanedioic acid

• ChemBase ID: 106829
• Molecular Formular: C16H30O4
• Molecular Mass: 286.407
• Monoisotopic Mass: 286.21440944
• SMILES: OC(=O)CCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
• InChIKey: QQHJDPROMQRDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecanedioic acid
• IUPAC Traditional name: hexadecanedioic acid
• Synonyms: HEXADECANEDIOIC; Hexadecanedioic acid; Thapsic acid; Hexadecanedioic acid; 十六烷基二酸; 塔普酸; 十六烷二酸

Database IDs

• CAS Number: 505-54-4
• EC Number: 208-013-5
• MDL Number: MFCD00002746
• Beilstein Number: 1792831
• PubChem SID: 162087333; 24850364; 24874262
• PubChem CID: 10459

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.62473
• LogD (pH = 7.4): 0.1064599
• Log P: 4.936341
• Molar Refractivity: 78.749 cm^3
• Polarizability: 31.232794 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123 °C(lit.); 120-125 °C; 124-127°C

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 96%; 97%; 98%
• Grade: purum
• Linear Formula: HOOC(CH2)14COOH

DETAILS

MP Biomedicals - 05201580

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 177504

Packaging
1, 5 g in glass bottle