4-(hexyloxy)phenol

• ChemBase ID: 149044
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CCCCCCOc1ccc(cc1)O
• Canonical SMILES: CCCCCCOc1ccc(cc1)O
• InChI: InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3
• InChIKey: XIIIHRLCKLSYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)phenol
• IUPAC Traditional name: 4-hexyloxyphenol
• Synonyms: 4-(Hexyloxy)phenol; Hydroquinone monohexyl ether; 4-n-Hexyloxyphenol; 4-己氧基苯酚; 4-正己氧基苯酚

Database IDs

• CAS Number: 18979-55-0
• EC Number: 242-713-1
• MDL Number: MFCD00002337
• Beilstein Number: 473079
• PubChem SID: 162243213; 24853314
• PubChem CID: 29354

CALCULATED PROPERTIES

• Acid pKa: 9.929979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7250295
• LogD (pH = 7.4): 3.7237725
• Log P: 3.7250457
• Molar Refractivity: 57.5777 cm^3
• Polarizability: 22.660845 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47°C; 45-47 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-51/53; 36/37/38
• Safety Statements: 26-36-61; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H411; H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3(CH2)5OC6H4OH

DETAILS

Sigma Aldrich - 222127

Packaging
5 g in glass bottle