TRANS-7, CIS-9-DODECADIENYL ACETATE CAS#: 55774-32-8

TRANS-7, CIS-9-DODECADIENYL ACETATE CAS#: 55774-32-8; ChemWhat Code: 826163

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

Identification

Structure of TRANS-7, CIS-9-DODECADIENYL ACETATE CAS# 55774-32-8

Patent Information

No data available

Physical Data

Appearance	Colorless or light yellow oil
Solubility	2.0 mg l-1(20 °C, est.)
Flash Point	61ºC
Boiling Point	309.6±21.0 °C(Predicted)

Spectra

HNMR of TRANS-7, CIS-9-DODECADIENYL ACETATE CAS# 55774-32-8

CNMR of 7E, 9Z-TRANS-7, CIS-9-DODECADIENYL ACETATE CAS# 55774-32-8

Description (Mass Spectrometry)

high resolution mass spectrometry (HRMS), spectrum

Spectrum

electron impact (EI), spectrum

Route of Synthesis (ROS)

Conditions

Yield

With dmap; triethylamine at 20℃; for 3h; Overall yield = 43 %; Overall yield = 0.95 g;

Experimental Procedure
1.5 Step 5
In a flask, (7E, 9Z) -dodeca-7,9-dien-1-ol (1.60 g) obtained in Step 4 was added.Acetic anhydride (0.99 g),Triethylamine (0.98 g),4-Dimethylaminopyridine (1.1 mg) was added and stirred at room temperature for 3 hours. After adding water and stirring for 30 minutes, t-butyl methyl ether (ml) was added to separate the solution, and the organic layer was washed with water, dried over sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure using an evaporator. Obtained (GC purity 67%, yield 58%). Subsequently, the mixture was purified by silica gel column chromatography (silica gel 60 (68 ml), heptane / ethyl acetate = 10/1), and an isomer mixture containing (7E, 9Z) -dodec-7,9-dien-1-yl acetate (0. 95 g, GC purity 90%) was obtained with a yield of 43%.Isomer ratio is 7Z9E: 7E9Z: 7Z9Z: 7E9E = 12: 36: 41: 11It was.

99%

Safety and Hazards

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50.56%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H411 (96.11%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement Codes	P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) 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
HS Code	No data available
Storage	Under the room temperature and away from light
Shelf Life	1 year
Market Price	USD

Druglikeness
Lipinski rules component
Molecular Weight	224.343
logP	5.183
HBA	2
HBD	0
Matching Lipinski Rules	3
Veber rules component
Polar Surface Area (PSA)	26.3
Rotatable Bond (RotB)	10
Matching Veber Rules	2

Bioactivity

In vitro: Efficacy

Quantitative Results

1 of 1	Assay Description	Effect : pheromone activity Target : Idaea biselata, geometrid moth Bioassay : delta traps hung ca. 1 m above the ground and set at least 2 m apart; traps hung on the tree twigs or placed in low bushes and checked once a week; red rubber septa as dispensers field trapping tests; in hexane; in the Hagadal and Nasten regions of Uppsala in south-central Sweden from July 4 to August 21, 1993
	Results	I. biselata captured: 5

Use Pattern

Insect attractant

pheromone

chemical attractant

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Product Name	TRANS-7, CIS-9-DODECADIENYL ACETATE
IUPAC Name	[(7Z,9E)-dodeca-7,9-dienyl] acetate
Molecular Structure
CAS Registry Number	55774-32-8
EINECS Number	259-812-0
MDL Number	MFCD00009870
Synonyms	(7Z,9E)-7,9-dodecadien-1-yl acetate, (7Z, 9E)-dodecadien-1-yl acetate, (7Z,9E)-7,9-dodecadienyl acetate, (7Z,9E)-7,9-Dodecadienylacetat, (Z,E)-7,9-Dodecadienyl acetate, (7Z,9E)-dodecadienyl acetate, 7,9-dodecadienyl acetate;CAS Number: 55774-32-8
Molecular Formula	C₁₄H₂₄O₂
Molecular Weight	224.339
InChI	InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-7H,3,8-13H2,1-2H3/b5-4-,7-6+
InChI Key	LLRZUAWETKPZJO-SCFJQAPRSA-N
Canonical SMILES	CC/C=C\C=C\CCCCCCOC(=O)C