pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-ol

• ChemBase ID: 148189
• Molecular Formular: C20H16O
• Molecular Mass: 272.34044
• Monoisotopic Mass: 272.12011513
• SMILES: c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CCCC4O
• Canonical SMILES: OC1CCCc2c1cc1ccc3c4c1c2ccc4ccc3
• InChI: InChI=1S/C20H16O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18,21H,2,5-6H2
• InChIKey: VKUQFYXBPGXTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1,7,9,11,13,15,17,19-octaen-6-ol
• IUPAC Traditional name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1,7,9,11,13,15,17,19-octaen-6-ol
• Synonyms: 7,8,9,10-Tetrahydrobenzo[a]pyren-7-ol; 7,8,9,10-四氢苯并[a]芘-7-醇

Database IDs

• CAS Number: 6272-55-5
• MDL Number: MFCD00192475
• PubChem SID: 24864391; 162242366
• PubChem CID: 97714

CALCULATED PROPERTIES

• Acid pKa: 14.412968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5053706
• LogD (pH = 7.4): 4.5053706
• Log P: 4.5053706
• Molar Refractivity: 85.7203 cm^3
• Polarizability: 36.948227 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144 °C(lit.)

Safety Information

• RTECS: DJ8304000
• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H16O

DETAILS

Sigma Aldrich - 391611

Packaging
5 g in glass bottle