Peachflure CAS#: 63408-44-6

Peachflure CAS#: 63408-44-6; ChemWhat Code: 934198

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

Identification

Patent Information

No data available

Physical Data

Appearance	Colorless or light yellow oil
Boiling Point	172 °C(Press: 1 Torr)

Melting Point, °C

21~22

Boiling Point, °C	Pressure (Boiling Point), Torr
155 – 158	4-5
159	0.7
160	0.7
161	0.7
172	1
135-140	0.4

Refractive Index	Wavelength (Refractive Index), nm	Temperature (Refractive Index), °C
1.4545	589	20
1.4544	589	20
1.4546	589	20
1.4608	589	20
1.4542	589	20

Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum	1H	chloroform-d1	400
Chemical shifts, Spectrum	13C	chloroform-d1	100
Chemical shifts	1H	chloroform-d1	300
Chemical shifts	13C	chloroform-d1	75
Chemical shifts	1H	CDCl3
Chemical shifts	13C	CDCl3
Chemical shifts	1H	CCl4
Chemical shifts	13C	CCl4
Spin-spin coupling constants		CCl4
Spin-spin coupling constants		CDCl3
NMR

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)	Comment (IR Spectroscopy)
Bands	CHCl3	3020 – 720 cm**(-1)
Bands	neat (no solvent)	1725 cm**(-1)
Bands	CCl4	3015 – 1725 cm**(-1)
Bands	neat (no solvent)	1720 – 730 cm**(-1)
IR

Description (Mass Spectrometry)

spectrum

gas chromatography mass spectrometry (GCMS), spectrum

spectrum, electron impact (EI)

Route of Synthesis (ROS)

Conditions

Yield

With hydrogen In hexane; ethyl acetate at 20℃;

Experimental Procedure
General procedure: To a solution of 20a-b (0.2 mmol) and quinolone (0.4 mmol) in ethyl acetate/hexane (5 mL/5 mL) atroom temperature was added 5% Pd/CaCO3 (0.02 mmol), and this was stirred under a H2 atmosphere.The reaction was monitored by 1H NMR, and when it was completed, the mixture was filtered andconcentrated under reduced pressure to afford 16a-b.

97%

Safety and Hazards

GHS Hazard Statements	Not Classified
	For more detailed information, please visit ECHA C&L website

Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

Transportation	No data available
	Under the room temperature and away from light
Storage	Under the room temperature and away from light
Market Price	USD

Druglikeness
Lipinski rules component
Molecular Weight	294.521
logP	8.71
HBA	1
HBD	0
Matching Lipinski Rules	3
Veber rules component
Polar Surface Area (PSA)	17.07
Rotatable Bond (RotB)	16
Matching Veber Rules	1

Bioactivity

In vitro: Efficacy

Quantitative Results

1 of 1

Results

component of sex pheromone of peach moth Carposina niponensis W.

Use Pattern

Often used as a pheromone

used in Peach Fruit Moth.

used in Carposina niponensis.

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Product Name	Peachflure
IUPAC Name	(Z)-icos-13-en-10-one
Molecular Structure
CAS Registry Number	63408-44-6
Synonyms	(13Z)-eicos-13-en-10-one, (Z)-13-eicosene-10-one, Z-icos-13-en-10-one, eicos-13c-en-10-one, cis-7-eicosen-11-one, Z-13-icosane-10-one
Molecular Formula	C₂₀H₃₈O
Molecular Weight	294.515
InChI	InChI=1S/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-19H2,1-2H3/b15-13-
InChI Key	HVUBXNQWXJBVHB-SQFISAMPSA-N
Canonical SMILES	O=C(CCCCCCCCC)CC\C=C/CCCCCC