9-(oxan-2-yloxy)non-7-ynoic acid

• ChemBase ID: 140689
• Molecular Formular: C14H22O4
• Molecular Mass: 254.32208
• Monoisotopic Mass: 254.15180918
• SMILES: C1CCOC(C1)OCC#CCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCC#CCOC1CCCCO1
• InChI: InChI=1S/C14H22O4/c15-13(16)9-5-3-1-2-4-7-11-17-14-10-6-8-12-18-14/h14H,1-3,5-6,8-12H2,(H,15,16)
• InChIKey: BNWVOWGHORIPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(oxan-2-yloxy)non-7-ynoic acid
• IUPAC Traditional name: 9-(oxan-2-yloxy)non-7-ynoic acid
• Synonyms: 9-(Tetrahydro-2H-pyran-2-yloxy)-7-nonynoic acid; 9-(四氢-2H-吡喃-2-基氧基)-7-壬炔酸

Database IDs

• CAS Number: 957761-18-1
• MDL Number: MFCD09836212
• PubChem SID: 162234930
• PubChem CID: 53412231

CALCULATED PROPERTIES

• Acid pKa: 4.3821664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8441699
• LogD (pH = 7.4): 0.090545386
• Log P: 2.9922314
• Molar Refractivity: 68.7974 cm^3
• Polarizability: 26.614817 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: 1.081 g/mL at 25 °C
• Refractive Index: n20/D 1.484

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H22O4

DETAILS

Sigma Aldrich - 666645

Packaging
250 mg in glass bottle