(7Z)-9-(oxan-2-yloxy)non-7-enoic acid

• ChemBase ID: 140456
• Molecular Formular: C14H24O4
• Molecular Mass: 256.33796
• Monoisotopic Mass: 256.16745925
• SMILES: C1CCOC(C1)OC/C=C\CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC/C=C\COC1CCCCO1
• InChI: InChI=1S/C14H24O4/c15-13(16)9-5-3-1-2-4-7-11-17-14-10-6-8-12-18-14/h4,7,14H,1-3,5-6,8-12H2,(H,15,16)/b7-4-
• InChIKey: MKGQEWYBIRMAEK-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7Z)-9-(oxan-2-yloxy)non-7-enoic acid
• IUPAC Traditional name: (7Z)-9-(oxan-2-yloxy)non-7-enoic acid
• Synonyms: cis-9-(Tetrahydro-2H-pyran-2-yloxy)-7-nonenoic acid; 顺-9-(四氢-2H-吡喃-2-基氧基)-7-壬烯酸

Database IDs

• MDL Number: MFCD09842843
• PubChem SID: 162234700
• PubChem CID: 71310420

CALCULATED PROPERTIES

• Acid pKa: 4.7666955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2393486
• LogD (pH = 7.4): 0.4632172
• Log P: 3.045603
• Molar Refractivity: 70.5526 cm^3
• Polarizability: 27.457144 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.0503 g/mL at 25 °C
• Refractive Index: n20/D 1.477

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C14H24O4

DETAILS

Sigma Aldrich - 666637

Packaging
250 mg in glass bottle