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  • Ethanone,1-(4-butylphenyl)
Name:Ethanone,1-(4-butylphenyl)
CAS No:37920-25-5

PRODUCT DESCRIPTION

【Name】
Ethanone,1-(4-butylphenyl)-
【Iupac name】
1-(4-butylphenyl)ethanone
【CAS Registry number】
37920-25-5
【Synonyms】
4-n-Butylacetophenone
Acetophenone,4'-butyl- (6CI)
1-(4-Butylphenyl)ethanone
4'-Butylacetophenone
p-Butylacetophenone
【EINECS(EC#)】
253-715-7
【Molecular Formula】
C12H16O (Products with the same molecular formula)
【Molecular Weight】
176.26
【Inchi】
InChI=1/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3
【InChIKey】
MQESVSITPLILCO-UHFFFAOYSA-N
【Canonical SMILES】
CCCCC1=CC=C(C=C1)C(=O)C
【MOL File】
37920-25-5.mol

Chemical and Physical Properties

【Density】
0.957
【Boiling Point】
101-102℃ (1.5 mmHg)
【Refractive Index】
1.501
【Flash Point】
>110℃
【Computed Properties】
Molecular Weight:176.25484 [g/mol]
Molecular Formula:C12H16O
XLogP3:3.4
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:4
Tautomer Count:7
Exact Mass:176.120115
MonoIsotopic Mass:176.120115
Topological Polar Surface Area:17.1
Heavy Atom Count:13
Formal Charge:0
Complexity:155
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 Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:24

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R22;R36/37/38
【Safety Statements 】
S23;S26;S36/37/39
【HazardClass】
IRRITANT
【Hazard Note】
Irritant

Use and Manufacturing

【Usage】
Intermediates of Liquid Crystals

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