Peachflure CAS#: 63408-44-6

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

Identification

Product NamePeachflure
IUPAC Name(Z)-icos-13-en-10-one
Molecular StructureStructure of Peachflure CAS 63408-44-6
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 FormulaC20H38O
Molecular Weight294.515
InChIInChI=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 KeyHVUBXNQWXJBVHB-SQFISAMPSA-N
Canonical SMILESO=C(CCCCCCCCC)CC\C=C/CCCCCC
Patent Information
No data available

Physical Data

AppearanceColorless or light yellow oil
Boiling Point172 °C(Press: 1 Torr)
Melting Point, °C
21~22
Boiling Point, °CPressure (Boiling Point), Torr
155 – 1584-5
1590.7
1600.7
1610.7
1721
135-1400.4
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.454558920
1.454458920
1.454658920
1.460858920
1.454258920

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1100
Chemical shifts1Hchloroform-d1300
Chemical shifts13Cchloroform-d175
Chemical shifts1HCDCl3
Chemical shifts13CCDCl3
Chemical shifts1HCCl4
Chemical shifts13CCCl4
Spin-spin coupling constantsCCl4
Spin-spin coupling constantsCDCl3
NMR
Peachflure CAS#: 63408-44-6 HNMRHNMR of Peachflure CAS 63408-44-6
Peachflure CAS#: 63408-44-6 CNMRCNMR of Peachflure CAS 63408-44-6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
BandsCHCl33020 – 720 cm**(-1)
Bandsneat (no solvent)1725 cm**(-1)
BandsCCl43015 – 1725 cm**(-1)
Bandsneat (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)

Route of Synthesis (ROS) of Peachflure CAS 63408-44-6
Route of Synthesis (ROS) of Peachflure CAS 63408-44-6
ConditionsYield
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 StatementsNot 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

TransportationNo data available
Under the room temperature and away from light
StorageUnder the room temperature and away from light
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight294.521
logP8.71
HBA1
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)17.07
Rotatable Bond (RotB)16
Matching Veber Rules1
Bioactivity
In vitro: Efficacy
Quantitative Results
1 of 1Resultscomponent 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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