4-(4-Acetoxyphenyl)-2-butanone CAS#: 3572-06-3; 凯望编码 (ChemWhat Code): 77970

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名4-(4-Acetoxyphenyl)-2-butanone
IUPAC Name[4-(3-oxobutyl)phenyl] acetate
分子结构Structure of 4-[4-(acetyloxy)phenyl]-2-butanone CAS 3572-06-3
CAS编号 3572-06-3
别名4-(p-hydroxyphenyl)-2-butanone acetate, 4-(4-acetoxyphenyl)butan-2-one, 4-(p-acetoxyphenyl)-2-butanone, 4-(3-oxobutyl)phenyl acetate, cue lure, 4-(4-acetoxyphenyl)-2-butanone, cuelure
分子式C12H14O3
分子量206.238
InChIInChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
InChI KeyUMIKWXDGXDJQJK-UHFFFAOYSA-N
Canonical SMILESCC(=O)CCc1ccc(cc1)OC(=O)C
Patent Information
Patent IDTitlePublication Date
CN108191651Thio carboxylic acid-mediated visible photocatalytic […] reaction synthetic phenol preparation method (by machine translation)2018

Physical Data

AppearanceColorless or light yellow oil
Refractive indexn20/D 1.509(lit.)
Boiling Point, °CPressure (Boiling Point), Torr
123 – 1240.2
107.5 – 109
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.096420
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.506158925
1.505958925
1.507858922

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1500
Chemical shifts13Cchloroform-d1125
Chemical shifts1Hchloroform-d1200
Chemical shifts13Cchloroform-d150
4-(4-Acetoxyphenyl)-2-butanone CAS#: 3572-06-3 GCMSGCMS of 4-(4-Acetoxyphenyl)-2-butanone CAS# 3572-06-3
4-(4-Acetoxyphenyl)-2-butanone CAS#: 3572-06-3 GC MSGC MS of 4-(4-Acetoxyphenyl)-2-butanone CAS# 3572-06-3

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4-(4-Acetoxyphenyl)-2-butanone CAS 3572-06-3
Route of Synthesis (ROS) of 4-(4-Acetoxyphenyl)-2-butanone CAS 3572-06-3
ConditionsYield
With PS-TN lipase; hydrogen; (c-C5Ph4O)2H[Ru(CO)2]2H In toluene at 70℃; under 760.051 Torr; for 72h; Enzymatic reaction;92%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code291470
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量206.241
logP1.668
HBA2
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)43.37
Rotatable Bond (RotB)5
Matching Veber Rules2
Bioactivity
In vitro: Efficacy
Quantitative Results
pXParameterValue (quant)UnitTarget
4.05activation percentage(relative to standard agonist)91.8%Transient receptor potential cation channel subfamily V member 1 [human]:WildTransient receptor potential cation channel subfamily A member 1 [human]:Wild
3.16activation percentage(relative to standard agonist)51.9%Transient receptor potential cation channel subfamily V member 1 [human]:Wild
Quantitative Results
1 of 1TargetCystic fibrosis transmembrane conductance regulator:Wild
Assay DescriptionAbility to modulate the extracellular transport of thiol containing compound by increasing the activity of cystic fibrosis transmembrane conductance regulator
Measurementextracellular transport
Use Pattern
male-specific attractant for insecticide formulation
Attractant
Pheromone

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