[4-(pentyloxy)phenyl]methanol

• ChemBase ID: 150999
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CCCCCOc1ccc(cc1)CO
• Canonical SMILES: CCCCCOc1ccc(cc1)CO
• InChI: InChI=1S/C12H18O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,13H,2-4,9-10H2,1H3
• InChIKey: QWOAHKAAZZLJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pentyloxy)phenyl]methanol
• IUPAC Traditional name: [4-(pentyloxy)phenyl]methanol
• Synonyms: 4-Pentyloxybenzyl alcohol; 4-戊氧基苯甲醇

Database IDs

• CAS Number: 3243-37-6
• MDL Number: MFCD02093766
• PubChem SID: 24874340; 162245158
• PubChem CID: 250107

CALCULATED PROPERTIES

• Acid pKa: 15.021567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8166924
• LogD (pH = 7.4): 2.8166924
• Log P: 2.8166924
• Molar Refractivity: 57.8117 cm^3
• Polarizability: 22.671051 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)4OC6H4CH2OH

DETAILS

Sigma Aldrich - 523518

Packaging
5 g in glass bottle