ChemicalBook CAS DataBase List 2589-71-1

2589-71-1

Name	4-Hydroxyvalerophenone
CAS	2589-71-1
EINECS(EC#)	219-978-7
Molecular Formula	C11H14O2
MDL Number	MFCD00009719
Molecular Weight	178.23
MOL File	2589-71-1.mol

Synonyms

4'-HYDROXYPENTANOPHENONE 4'-HYDROXYVALEROPHENONE 4-HYDROXYVALEROPHENONE 4-PENTANOYLPHENOL 4-VALERYL-PHENOL P-HYDROXYVALEROPHENONE 1-(4-hydroxyphenyl)-1-pentanon 1-(4-Hydroxyphenyl)-1-pentanone p-Valerylphenol Valerophenone, 4'-hydroxy- 1-(4-Hydroxyphenyl)-pentan-1-one 4-HYDROXYVALEROPHENONE 99% 1-(4-HYDROXYPHENYL)-PENTAN-1-ONE/4-HYDROXYVALEROPHENONE N-BUTYL (4-HYDROXYPHENYL)KETONE 1-(2-hydroxyphenyl)pentan-1-one 4-hydroxyphenyl-1-pentannone 1-Pentanone, 1-(4-hydroxyphenyl)- 1-(4-Hydroxyphenyl)pentane-1-one p-Hydroxypentanophenone

Chemical Properties

Appearance	white to light beige powder
Melting point	62-65 °C
Boiling point	182-183 °C/3 mmHg(lit.)
density	1.0292 (rough estimate)
refractive index	1.5390 (estimate)
storage temp.	Sealed in dry,Room Temperature
form	powder to crystal
pka	8.13±0.15(Predicted)
color	White to Orange to Green
Usage	Intermediates of Liquid Crystals
Detection Methods	GC
InChI	InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3
InChIKey	ZKCJJGOOPOIZTE-UHFFFAOYSA-N
SMILES	C(C1=CC=C(O)C=C1)(=O)CCCC
CAS DataBase Reference	2589-71-1(CAS DataBase Reference)
NIST Chemistry Reference	1-Pentanone, 1-(4-hydroxyphenyl)-(2589-71-1)
EPA Substance Registry System	2589-71-1(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H315-H319
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes	Xi
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S24/25:Avoid contact with skin and eyes . S37/39:Wear suitable gloves and eye/face protection . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . less more
WGK Germany	3
TSCA	TSCA listed
HS Code	29182900

Raw materials And Preparation Products

Hazard Information

Chemical Properties

white to light beige powder

Uses

4'-Hydroxyvalerophenone is an organic intermediate and pharmaceutical intermediate for the preparation of acylphenoxyacetic acid compounds.

Preparation

4'-Hydroxyvalerophenone is synthesized from phenol and valeryl chloride. It is a raw material intermediate for liquid crystals.

Synthesis Reference(s)

Tetrahedron Letters, 35, p. 6537, 1994 DOI: 10.1016/S0040-4039(00)78266-9

Synthesis

638-29-9

108-95-2

2589-71-1

GENERAL METHOD: Phenol (0.28 mmol) was dissolved in trifluoromethanesulfonic acid (TfOH, 3 mL) with n-pentanoyl chloride (0.28 mmol) at 0 °C. The reaction mixture was gradually warmed up to room temperature according to the conditions shown in Table 2 and kept for an appropriate time. After completion of the reaction, the mixture was poured into a mixture of ice water and ethyl acetate. The organic layer was separated and washed sequentially with 1 M hydrochloric acid, saturated sodium bicarbonate solution and saturated sodium chloride solution. The organic layer was dried over anhydrous magnesium sulfate and filtered, and the filtrate was concentrated. The crude product was purified by silica gel column chromatography to give 4-hydroxyvalerophenone. The spectral data of all the products were in agreement with those reported in the literature.

References

[1] Tetrahedron, 2011, vol. 67, # 3, p. 641 - 649
[2] Chemische Berichte, 1985, vol. 118, # 8, p. 3332 - 3349
[3] Tetrahedron, 1981, vol. 37, # 16, p. 2815 - 2821
[4] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 1998, vol. 54, # 2, p. 285 - 297
[5] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 6, p. 841 - 844

Material Safety Data Sheet(MSDS)

Spectrum Detail

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