henicosanoic acid

• ChemBase ID: 130772
• Molecular Formular: C21H42O2
• Molecular Mass: 326.55698
• Monoisotopic Mass: 326.31848058
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
• InChIKey: CKDDRHZIAZRDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: henicosanoic acid
• IUPAC Traditional name: heneicosanoic acid
• Synonyms: Heneicosanoic acid; 二十一烷酸

Database IDs

• CAS Number: 2363-71-5
• EC Number: 219-113-3
• MDL Number: MFCD00002805
• Beilstein Number: 1711889
• PubChem SID: 24895676; 162225050
• PubChem CID: 16898

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.823621
• LogD (pH = 7.4): 6.0644855
• Log P: 8.479426
• Molar Refractivity: 100.0886 cm^3
• Polarizability: 39.938065 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74-75 °C(lit.); 74-76 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99% (capillary GC)
• Grade: analytical standard; purum
• Linear Formula: CH3(CH2)19COOH

DETAILS

Sigma Aldrich - H5149

包装
1 g in poly bottle
100 mg in poly bottle