heptacosanoic acid

• ChemBase ID: 131609
• Molecular Formular: C27H54O2
• Molecular Mass: 410.71646
• Monoisotopic Mass: 410.41238097
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)
• InChIKey: VXZBFBRLRNDJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacosanoic acid
• IUPAC Traditional name: heptacosanoic acid
• Synonyms: C27:0; Carboceric acid; Heptacosanoic acid

Database IDs

• CAS Number: 7138-40-1
• EC Number: 230-436-9
• MDL Number: MFCD00014029
• Beilstein Number: 1800778
• PubChem SID: 24873839; 162225886; 24895747
• PubChem CID: 23524

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.491033
• LogD (pH = 7.4): 8.731897
• Log P: 11.146838
• Molar Refractivity: 127.6946 cm^3
• Polarizability: 51.012196 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 86-88 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99% (capillary GC); ≥97.0% (GC)
• Grade: purum
• Linear Formula: CH3(CH2)25COOH