Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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Identification

Product Name	4-(4-Acetoxyphenyl)-2-butanone
IUPAC Name	[4-(3-oxobutyl)phenyl] acetate
Molecular Structure
CAS Registry Number	3572-06-3
Synonyms	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
Molecular Formula	C12H14O3
Molecular Weight	206.238
InChI	InChI=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 Key	UMIKWXDGXDJQJK-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CCc1ccc(cc1)OC(=O)C

Patent Information
Patent ID	Title	Publication Date
CN108191651	Thio carboxylic acid-mediated visible photocatalytic […] reaction synthetic phenol preparation method (by machine translation)	2018

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Physical Data

Appearance	Colorless or light yellow oil
Refractive index	n20/D 1.509(lit.)

Boiling Point, °C	Pressure (Boiling Point), Torr
123 – 124	0.2
107.5 – 109

Density, g·cm-3	Reference Temperature, °C	Measurement Temperature, °C
1.096	4	20

Refractive Index	Wavelength (Refractive Index), nm	Temperature (Refractive Index), °C
1.5061	589	25
1.5059	589	25
1.5078	589	22

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Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz
Chemical shifts	1H	chloroform-d1	500
Chemical shifts	13C	chloroform-d1	125
Chemical shifts	1H	chloroform-d1	200
Chemical shifts	13C	chloroform-d1	50

4-(4-Acetoxyphenyl)-2-butanone CAS#: 3572-06-3 GCMS
4-(4-Acetoxyphenyl)-2-butanone CAS#: 3572-06-3 GC MS

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Route of Synthesis (ROS)

Conditions	Yield
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%

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Safety and Hazards

GHS Hazard Statements

Not Classified

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Other Data

Transportation	NONH for all modes of transport
	Under the room temperature and away from light
HS Code	291470
Storage	Under the room temperature and away from light
Shelf Life	1 year
Market Price	USD

Druglikeness
Lipinski rules component
Molecular Weight	206.241
logP	1.668
HBA	2
HBD	0
Matching Lipinski Rules	4
Veber rules component
Polar Surface Area (PSA)	43.37
Rotatable Bond (RotB)	5
Matching Veber Rules	2

Bioactivity

In vitro: Efficacy

Quantitative Results

pX	Parameter	Value (quant)	Unit	Target
4.05	activation 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
3.16	activation percentage(relative to standard agonist)	51.9	%	Transient receptor potential cation channel subfamily V member 1 [human]:Wild

Quantitative Results
1 of 1	Target	Cystic fibrosis transmembrane conductance regulator:Wild
	Assay Description	Ability to modulate the extracellular transport of thiol containing compound by increasing the activity of cystic fibrosis transmembrane conductance regulator
	Measurement	extracellular transport

Use Pattern

male-specific attractant for insecticide formulation

Attractant

Pheromone

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