non-8-enoic acid

• ChemBase ID: 143188
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C=CCCCCCCC(=O)O
• Canonical SMILES: C=CCCCCCCC(=O)O
• InChI: InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)
• InChIKey: AWQOXJOAQMCOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: non-8-enoic acid
• IUPAC Traditional name: 8-nonenoic acid
• Synonyms: 8-Nonenoic acid; 8-壬烯酸

Database IDs

• CAS Number: 31642-67-8
• MDL Number: MFCD02258721
• PubChem SID: 162237409
• PubChem CID: 35860

CALCULATED PROPERTIES

• Acid pKa: 5.1569443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3353114
• LogD (pH = 7.4): 0.6169806
• Log P: 2.840614
• Molar Refractivity: 44.9207 cm^3
• Polarizability: 17.573761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.908 g/mL at 25 °C
• Refractive Index: n20/D 1.444

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H16O2

DETAILS

Sigma Aldrich - 715433

Packaging
1 g in glass bottle