hexadeca-5,7-diynoic acid

• ChemBase ID: 142015
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CCCCCCCCC#CC#CCCCC(=O)O
• Canonical SMILES: CCCCCCCCC#CC#CCCCC(=O)O
• InChI: InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-8,13-15H2,1H3,(H,17,18)
• InChIKey: RPTNONNBJKKVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadeca-5,7-diynoic acid
• IUPAC Traditional name: hexadeca-5,7-diynoic acid
• Synonyms: 5,7-Hexadecadiynoic acid; 5,7-十六碳二炔酸

Database IDs

• CAS Number: 28393-01-3
• MDL Number: MFCD03695477
• PubChem SID: 24878286; 162236247
• PubChem CID: 16217011

CALCULATED PROPERTIES

• Acid pKa: 3.757629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.682869
• LogD (pH = 7.4): 2.1446664
• Log P: 5.4259963
• Molar Refractivity: 75.8064 cm^3
• Polarizability: 28.51325 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44-48 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: H3C(CH2)7C≡C2≡C(CH2)3CO2H

DETAILS

Sigma Aldrich - 544027

Packaging
1 g in glass bottle