| Identification | More | [Name]
4-Hexyloxyphenol | [CAS]
18979-55-0 | [Synonyms]
4-(HEXYLOXY)BENZENOL
4-HEXYLOXYPHENOL
4-N-HEXYLOXYPHENOL
HYDROQUINONE MONOHEXYL ETHER
HYDROQUINONE MONO-N-HEXYL ETHER
P-HEXYLOXYPHENOL
4-(hexyloxy)-pheno
Phenol, 4-(hexyloxy)- | [EINECS(EC#)]
242-713-1 | [Molecular Formula]
C12H18O2 | [MDL Number]
MFCD00002337 | [Molecular Weight]
194.27 | [MOL File]
18979-55-0.mol |
| Chemical Properties | Back Directory | [Appearance]
light beige to brown crystalline solid | [Melting point ]
45-47 °C (lit.) | [Boiling point ]
112 °C / 3mmHg | [density ]
1.0010 (rough estimate) | [refractive index ]
1.5050 (estimate) | [Fp ]
>230 °F
| [storage temp. ]
Inert atmosphere,Room Temperature | [solubility ]
within almost transparency in Methanol | [form ]
powder to crystal | [pka]
10.36±0.15(Predicted) | [color ]
White to Light yellow to Light orange | [Usage]
Intermediates of Liquid Crystals | [BRN ]
473079 | [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 | [SMILES]
CCCCCCOc1ccc(O)cc1 | [CAS DataBase Reference]
18979-55-0(CAS DataBase Reference) | [EPA Substance Registry System]
18979-55-0(EPA Substance) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,N,Xi | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin .
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S37/39:Wear suitable gloves and eye/face protection . | [RIDADR ]
UN 3077 9 / PGIII | [WGK Germany ]
3
| [TSCA ]
Yes | [HazardClass ]
9 | [HS Code ]
29095000 | [Storage Class]
13 - Non Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Oral
Aquatic Chronic 2
Eye Dam. 1
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
light beige to brown crystalline solid | [Uses]
Intermediates of Liquid Crystals | [Definition]
ChEBI: 4-Hexyloxyphenol is an aromatic ether. | [General Description]
4-(Hexyloxy)phenol is a lead anti-melanoma agent against B16-F0 melanoma cells with minimal metabolism by rat liver P450 microsomal preparation. | [Synthesis]
The reaction of 1-(benzyloxy)-4-(hexyloxy)benzene (12.97 g) as raw material with 5% Pd/C (1.2 g) in 200 mL of 1:1 methanol/ethyl acetate solvent mixture was stirred under hydrogen atmosphere for 16 hours. The progress of the reaction was monitored by thin layer chromatography (TLC) to confirm complete consumption of the raw materials. Upon completion of the reaction, the mixture was filtered through diatomaceous earth to remove the catalyst. Subsequently, the solvent in the filtrate was replaced with a 12% ethyl acetate/hexane mixture and filtered through a silica gel pad. Finally, the filtrate was concentrated to give 8.84 g of 4-(hexoxy)phenol. The product was detected by TLC with an Rf value of 0.21 (unfolding agent 10% ethyl acetate/hexane).1H NMR (CDCl3) data were as follows: δ 6.80-6.72 (m, 4H), 3.88 (t, 2H, J = 6.7Hz), 1.79-1.68 (m, 2H), 1.48-1.30 (m, 6H), 0.91-0.86 (m , 3H). | [References]
[1] Patent: WO2014/120995, 2014, A2. Location in patent: Page/Page column 100
[2] Molecular Crystals and Liquid Crystals, 2013, vol. 570, # 1, p. 20 - 35
[3] RSC Advances, 2015, vol. 5, # 127, p. 105066 - 105078 |
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