4-(pyren-1-yl)butan-1-ol

• ChemBase ID: 145278
• Molecular Formular: C20H18O
• Molecular Mass: 274.35632
• Monoisotopic Mass: 274.1357652
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)CCCCO
• Canonical SMILES: OCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C20H18O/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21H,1-2,4,13H2
• InChIKey: MRENSFROWALQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyren-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(pyren-1-yl)butan-1-ol
• Synonyms: 1-Pyrenebutanol; 4-(1-芘基)-1-丁醇

Database IDs

• CAS Number: 67000-89-9
• MDL Number: MFCD00192423
• PubChem SID: 162239486; 24864832
• PubChem CID: 2762672

CALCULATED PROPERTIES

• Polarizability: 37.714497 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.974289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6943765
• LogD (pH = 7.4): 4.6943765
• Log P: 4.6943765
• Molar Refractivity: 87.4955 cm^3

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C20H18O

DETAILS

Sigma Aldrich - 399655

Packaging
1 g in glass bottle