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  • 4-Hydroxyvalerophenone
Name:4-Hydroxyvalerophenone
CAS No:2589-71-1

PRODUCT DESCRIPTION

【Name】
4-Hydroxyvalerophenone
【Iupac name】
1-(4-hydroxyphenyl)pentan-1-one
【CAS Registry number】
2589-71-1
【Synonyms】
Valerophenone,4'-hydroxy- (7CI,8CI)
1-(4-Hydroxyphenyl)-1-pentanone
4-Valerylphenol
1-Pentanone,1-(4-hydroxyphenyl)-
NSC 49186
NSC 49321
p-Hydroxyvalerophenone
【EINECS(EC#)】
219-978-7
【Molecular Formula】
C11H14O2 (Products with the same molecular formula)
【Molecular Weight】
178.23
【Inchi】
InChI=1/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
【Canonical SMILES】
CCCCC(=O)C1=CC=C(C=C1)O
【MOL File】
2589-71-1.mol

Chemical and Physical Properties

【Appearance】
white to light beige powder
【Density】
1.055 g/cm3
【Melting Point】
62-65℃
【Boiling Point】
358.8 °C at 760 mmHg
【Vapour】
0.000158mmHg at 25°C
【Refractive Index】
1.525
【Flash Point】
358.8 °C at 760 mmHg
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:178.22766 [g/mol]
Molecular Formula:C11H14O2
XLogP3-AA:2.6
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:4
Tautomer Count:7
Exact Mass:178.09938
MonoIsotopic Mass:178.09938
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Formal Charge:0
Complexity:158
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:31

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【Safety】

Hazard Codes: IrritantXi 
Risk Statements: 36/37/38 
R36/37/38: Irritating to eyes, respiratory system and skin 
Safety Statements: 24/25-37/39-26 
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

【Specification】

 4-Hydroxyvalerophenone (CAS NO.2589-71-1) is also called 1-Pentanone, 1-(4-hydroxyphenyl)- ; 4-Valerylphenol ; AI3-11694 ; NSC 49186 ; Valerophenone, 4'-hydroxy- ; p-Hydroxyvalerophenone ; p-Valerylphenol .

Use and Manufacturing

【Usage】
Intermediates of Liquid Crystals

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