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

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Identification

英文名	8,10-DODECADIEN-1-OL
IUPAC Name	(8E,10E)-dodeca-8,10-dien-1-ol
分子结构
CAS编号	33956-49-9
别名	(8E,10E)-dodeca-8,10-dienol;CAS Number: 33956-49-9; CAS NO:.33956-49-9
分子式	C12H22O
分子量	182.30
InChI	InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+
InChI Key	CSWBSLXBXRFNST-MQQKCMAXSA-N
Canonical SMILES	C/C=C/C=C/CCCCCCCO

Patent Information
Patent ID	Title	Publication Date
US2010/113837	Production of pheromones and fragrances from substituted and unsubstituted 1-alken-3yl alkylates	2010
US2006/88563	Use of spray adjuvant to enhance the movement of pesticides through plant canopies to the target	2006
US6838576	Process for preparing functional group-containing olefinic compounds	2005

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Physical Data

Appearance	Colorless or light yellow crystalline
Refractive index	1.5050 (estimate)

Melting Point, °C	Solvent (Melting Point)
29 – 30
27 – 28.5
31 – 32	pentane
28 – 29	petroleum ether

Boiling Point, °C	Pressure (Boiling Point), Torr
98 – 101	0.5
90 – 92	0.001
120 – 122	0.5
120 – 121	1
122	0.5
105	0.1
80 – 90	0.01

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Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)
Spectrum	13C
Spectrum	1H
Chemical shifts	1H	CDCl3
Chemical shifts	13C	CDCl3
Chemical shifts	1H	CCl4
Chemical shifts	1H	benzene-d6
Chemical shifts	13C	benzene-d6
Spin-spin coupling constants		CDCl3
Spin-spin coupling constants		benzene-d6

8,10-DODECADIEN-1-OL CAS#: 33956-49-9 HNMR
8,10-DODECADIEN-1-OL CAS#: 33956-49-9 CNMR

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)	Comment (IR Spectroscopy)
Bands	neat (no solvent)	3320 – 920 cm**(-1)
Bands	CHCl3	2930 – 990 cm**(-1)
Bands	neat (no solvent)	3350 – 990 cm**(-1)
Bands	KBr	3350 cm**(-1)
Bands		3340 – 985 cm**(-1)
IR

Description (Mass Spectrometry)

spectrum

spectrum, electron impact (EI)

spectrum, chemical ionization (CI)

fragmentation pattern, spectrum

electron impact (EI), spectrum

Description (UV/VIS Spectroscopy)	Solvent (UV/VIS Spectroscopy)	Comment (UV/VIS Spectroscopy)	Absorption Maxima (UV/VIS), nm	Ext./Abs. Coefficient, l·mol-1cm-1
Spectrum		205 – 300 nm
Absorption maxima	aq. ethanol		229.9	28000
Absorption maxima	hexane		229	22800
UV/VIS

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Route of Synthesis (ROS)

Conditions

Yield

Stage #1: (E,E)-sorbyl acetate; trimethylsilyl 6-chloro-1-hexyl ether With sodium In toluene at 0 – 80℃; for 12h; Inert atmosphere; Green chemistry; Stage #2: With sulfuric acid In water; toluene at 0 – 20℃; for 1h; Temperature; Green chemistry; Experimental Procedure 1.C; 2.C Target product synthesis Example 1: E8, E10-dodecadien-1-ol In a 1500L dry clean enamel reactor, enter 400kg of metered toluene, replace with nitrogen, put 46kg of chopped clean metal sodium, heat up to 80 ° C, cool under stirring, cool with ice water, cool to 10 ° C, drop by A mixture of intermediate B137 kg and intermediate C208.5 kg.Control 0-10 ° C drop, add dropwise, warm to 60 ° C, heat preservation reaction for 12 hours,Cool to 0 ° C, add 300 kg of water, 98 kg of sulfuric acid, control hydrolysis temperature 20 ° C, hydrolysis and stirring for 1 hour, check the water layer pH 3-4, layering, 200 kg of organic layer washed once, separate the water layer, organic layer negative pressure Concentrated to the solvent without, the remaining liquid enters the rectification column rectification, collecting 10mmHg, 118-120 ° C fraction, as shown in Figure 1,Detecting the E, E-isomer content of 99.5%,The quantity is: 141kg. The yield was 77.47%.The total yield was: 68%.

77.47%

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Safety and Hazards

Pictogram(s)
Signal	Danger
GHS Hazard Statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (64.62%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (29.23%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H400 (99.23%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (63.85%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement Codes	P261, P264, P272, P273, P280, P285, P302+P352, P304+P341, P321, P332+P313, P333+P313, P342+P311, P362, P363, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.)

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Other Data

Transportation	Class 8; Packaging Group: III; UN Number: 3082
	Under the room temperature and away from light
Storage	Under the room temperature and away from light
Market Price	USD

Druglikeness
Lipinski rules component
分子量	182.306
logP	4.548
HBA	1
HBD	1
Matching Lipinski Rules	4
Veber rules component
Polar Surface Area (PSA)	20.23
Rotatable Bond (RotB)	8
Matching Veber Rules	2

Bioactivity

In vitro: Efficacy

Quantitative Results

Quantitative Results
1 of 10	Biological material	cat SV-CISM-2 cell line
	Assay Description	Increase in cGMP formation in SV-CISM-2 cells relative to control upon treatment with the compound at 10e-4M
	Results	Activity not calculated
	Measurement	Activity
2 of 10	Target	Multidrug resistance protein 1:Wild
	Substance action on target	Inhibitor
	Assay Description	Inhibitory activity against P-glycoprotein mediated compound efflux was determined
3 of 10	Biological material	cat SV-CISM-2 cell line
	Assay Description	Formation of cGMP in SV-CISM-2 cells upon treatment with the compound at 10e-4M
	Results	Activity not calculated
	Measurement	Activity
4 of 10	Biological material	cat SV-CISM-2 cell line
	Assay Description	Formation of cGMP in SV-CISM-2 cells upon treatment with the compound at 10e-6M
	Results	Activity not calculated
	Measurement	Activity
5 of 10	Biological material	cat SV-CISM-2 cell line
	Assay Description	Increase in cGMP formation in SV-CISM-2 cells relative to control upon treatment with the compound at 10e-8M
	Results	Activity not calculated
	Measurement	Activity
6 of 10	Biological material	cat SV-CISM-2 cell line
	Assay Description	Increase in cGMP formation in SV-CISM-2 cells relative to control upon treatment with the compound at 10e-6M
	Results	Activity not calculated
	Measurement	Activity
7 of 10	Biological material	cat SV-CISM-2 cell line
	Assay Description	Formation of cGMP in SV-CISM-2 cells upon treatment with the compound at 10e-8M
	Results	Activity not calculated
	Measurement	Activity
8 of 10	Effect	Behavioural Symptoms
	Assay Description	Target : Ascogaster quadridentata Bioassay : bioassays conducted between hrs 2 and 12 of insects’ photophase (16:8 h light:dark cycle); parasitoids reaching filter paper contain. title comp. within 15 min classed as responders in vivo; vertical Y-shaped Pyrex glass olfactometers; 25-27 deg C; relat. humid. 50-70 percent; fluorescent “daylight”+wide-spectrum grow light; air drawn through apparatus; responses of walking of flying insects to odor sources record.
9 of 10	Biological material	Cydia pomonella
	Assay Description	Effect : pheromone activity Bioassay : dispensers: a piece of cotton dental roll (0.3-300 ng) and gray elastomer septa (0.1-30.0 μg); effect: upwind flights culminating in contact with the dispenser flight tunnel bioassay; males for bioassays were used three days after eclosion and 0.25-2.5 hr after darkening the room; flight tunnel: 210 cm in length, air speed 12 cm/sec, 23 deg C, dimly lighted overhead by red lights controlled by a rheostat
	Results	response: gray elastomer septa: ca. 10 to ca. 85 percent, cotton dental roll: 0 to ca. 70 percent
10 of 10	Biological material	Cydia pomonella
	Assay Description	Effect : pheromone activity Bioassay : effect: the number of males making a circling motion while wing fanning wing-flutter bioassay; pint fruit jar; males for bioassays were used 3 days after eclosion and 0.25-2.5 hr after darkening the room; the test room was dimly lighted by red lights; 3-mm-diameter glass rod with title comp. was inserted into the jar
	Results	response: 20.5-96.5 percent

Use Pattern

General chemicals

guest material for slow-release pheromon composition comprising mesoporous molecular sieve as host material

Chemical processes/laboratory use

synthesizing a sex pheromone of the codling moth

Agricultural use

method of controlling chestnut tortrix (Cydia splendana)

composition for controlling undesired insect infestation

Insect attractant

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