2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid

• ChemBase ID: 156568
• Molecular Formular: C17H24O8
• Molecular Mass: 356.36766
• Monoisotopic Mass: 356.14711773
• SMILES: c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2
• Canonical SMILES: OC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)
• InChIKey: GFQYJVLOPVAPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid
• IUPAC Traditional name: 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid
• Synonyms: (Benzo-18-crown-6)-4′-carboxylic acid; 4′-Carboxybenzo-18-crown-6

Database IDs

• CAS Number: 60835-75-8
• MDL Number: MFCD00143277
• Beilstein Number: 1602684
• PubChem SID: 162250705; 24853085
• PubChem CID: 2724805

CALCULATED PROPERTIES

• Acid pKa: 4.1342926
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.4249978
• LogD (pH = 7.4): -2.1210103
• Log P: 0.9560592
• Molar Refractivity: 88.4456 cm^3
• Polarizability: 34.60589 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C17H24O8