6-phenylhexan-1-ol

• ChemBase ID: 151484
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1ccc(cc1)CCCCCCO
• Canonical SMILES: OCCCCCCc1ccccc1
• InChI: InChI=1S/C12H18O/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10,13H,1-2,4,7-8,11H2
• InChIKey: FDXBUMXUJRZANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylhexan-1-ol
• IUPAC Traditional name: 6-phenylhexan-1-ol
• Synonyms: Benzenehexanol; 6-Phenyl-1-hexanol; 6-Phenyl-1-hexanol; 6-Phenylhexanol; 苯己醇; 6-苯基-1-己醇

Database IDs

• CAS Number: 2430-16-2
• MDL Number: MFCD00014063
• PubChem SID: 24860156; 162245637
• PubChem CID: 520110

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.272832
• LogD (pH = 7.4): 3.272832
• Log P: 3.272832
• Molar Refractivity: 56.0329 cm^3
• Polarizability: 21.951666 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil
• Boiling Point: 154-155 °C/11 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.953 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5(CH2)6OH

DETAILS

Sigma Aldrich - 333611

Packaging
1 g in glass bottle