CAS No.7367-81-9,METHYL TRANS-2-OCTENOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7367-81-9
Name:	METHYL TRANS-2-OCTENOATE
Article Data:	45
Cas Database

Formula:	C₉H₁₆O₂
Molecular Weight:	156.225
Synonyms:	Methyl (2E)-oct-2-enoate;
EINECS:	230-912-6
Density:	0.896 g/cm³
Boiling Point:	194.6 °C at 760 mmHg
Flash Point:	82.8 °C
Appearance:	COLORLESS LIQUID
Hazard Symbols:	R36/38:Irritating to eyes and skin.;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	26.30000
LogP:	2.29590

Synthetic route

: 111-12-6
methyl 2-octynoate

: 7367-81-9
methyl (E)-oct-2-enoate

Conditions

Conditions	Yield
Stage #1: methyl 2-octynoate With tris-(dibenzylideneacetone)dipalladium(0); 1,4-di(diphenylphosphino)-butane In 1,4-dioxane; water at 20℃; for 0.25h; Inert atmosphere; Stage #2: With formic acid In 1,4-dioxane at 80℃; for 10h; Inert atmosphere; optical yield given as %ee; stereoselective reaction;	93%
Stage #1: methyl 2-octynoate With Triethoxysilane; tris(acetonitrile)pentamethylcyclopentadienylruthenium(II) hexafluorophosphate In dichloromethane at 20℃; for 0.5h; Stage #2: With copper(l) iodide; tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 20h; Further stages.;	83%

: 160729-74-8
methyl (2Z)-3-iodooct-2-enoate

: 7367-81-9
methyl (E)-oct-2-enoate

Conditions

Conditions	Yield
Stage #1: methyl (2Z)-3-iodooct-2-enoate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; diethyl ether at -78℃; for 0.5h; Stage #2: With water In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; diethyl ether at 20℃; for 0.5h; Further stages.;	92%

: ((1R,2S)-1-Methoxy-2-pentyl-cyclopropoxy)-trimethyl-silane

A: 7367-81-9
methyl (E)-oct-2-enoate

B: 35234-16-3
(E)-methyl oct-3-enoate

C: 4640-41-9
2,3-dichloro-5,6-dicyanohydroquinone

D: 69668-85-5
methyl (Z)-oct-3-enoate

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 60℃; for 20h; Yields of byproduct given;	A 76% B n/a C 86% D n/a
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 60℃; for 20h; Yield given;	A 76% B n/a C 86% D n/a

...Expand

: (E)-allyl methyl hept-1-en-1-ylphosphonate

: (E)-diallyl hept-1-en-1-ylphosphonate

: 292638-85-8
acrylic acid methyl ester

A: 7367-81-9
methyl (E)-oct-2-enoate

B: 2-methoxy-2,5-dihydro-1,2-oxaphosphole 2-oxide

C: (E)-methyl 4-((2-oxido-1,2-oxaphosphol-2(5H)-yl)oxy)but-2-enoate

Conditions

Conditions	Yield
With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; copper(l) iodide In dichloromethane for 16h; Inert atmosphere; Reflux;	A 86% B n/a C n/a

...Expand

: 66-25-1
hexanal

: 21204-67-1
methyl (triphenylphosphoranylidene)acetate

: 7367-81-9
methyl (E)-oct-2-enoate

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 17h; Wittig Olefination; Inert atmosphere;	85%
In benzene for 48h; Heating;	83%
In tetrahydrofuran for 4h; Reflux;	80%
In dichloromethane at 23℃; for 17h; Inert atmosphere;	70%

: 67-56-1
methanol

: 628-71-7
1-Heptyne

: 201230-82-2
carbon monoxide

A: 7367-81-9
methyl (E)-oct-2-enoate

B: 69565-06-6
methyl α-pentyl acrylate

Conditions

Conditions	Yield
With palladium diacetate; toluene-4-sulfonic acid; 1,4-di(diphenylphosphino)-butane In acetonitrile at 110℃; under 5171.62 Torr; for 1h; Autoclave; regioselective reaction;	A 85% B 15%

...Expand

: 21204-67-1
methyl (triphenylphosphoranylidene)acetate

: 111-27-3
hexan-1-ol

A: 7367-81-9
methyl (E)-oct-2-enoate

B: 68854-59-1
2-cis octenoic acid methyl ester

Conditions

Conditions	Yield
Stage #1: hexan-1-ol With Celite; pyridinium chlorochromate In dichloromethane at 20℃; Stage #2: methyl (triphenylphosphoranylidene)acetate In dichloromethane at 20℃; for 24h; Wittig olefination;	A 82% B n/a

...Expand

: 66-25-1
hexanal

: 21204-67-1
methyl (triphenylphosphoranylidene)acetate

A: 7367-81-9
methyl (E)-oct-2-enoate

B: 68854-59-1
2-cis octenoic acid methyl ester

Conditions

Conditions	Yield
for 3h; Heating;	A 80% B n/a
In water at 20℃; for 1h; Wittig reaction; Title compound not separated from byproducts.;

...Expand

: (E)-allyl methyl hept-1-en-1-ylphosphonate

: 292638-85-8
acrylic acid methyl ester

A: 7367-81-9
methyl (E)-oct-2-enoate

B: 2-methoxy-2,5-dihydro-1,2-oxaphosphole 2-oxide

Conditions

Conditions	Yield
With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; copper(l) iodide In dichloromethane for 16h; Inert atmosphere; Reflux;	A 78% B n/a

...Expand

: 344332-97-4
(+/-)-trimethyl(1-methoxy-2-pentylcyclopropoxy)silane

A: 7367-81-9
methyl (E)-oct-2-enoate

B: 41654-16-4
methyl (Z)-non-3-enoate

C: 36781-67-6
methyl (trans-3-nonenoate)

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 60℃; for 20h; Yields of byproduct given;	A 76% B n/a C n/a
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 60℃; for 20h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

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Specification

The 2-Octenoic acid, methylester, (2E)-, with the CAS registry number of 7367-81-9, is also known as Methyl (2E)-oct-2-enoate. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; M-N. Its EINECS registry number is 230-912-6. Its molecular formula is C₉H₁₆O₂ and molecular weight is 156.22. What's more, its IUPAC name is Methyl (E)-oct-2-enoate. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the 2-Octenoic acid, methylester, (2E)- are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 26.3 Å²; (7)Index of Refraction: 1.436; (8)Molar Refractivity: 45.57 cm³; (9)Molar Volume: 174.1 cm³; (10)Surface Tension: 28.4 dyne/cm; (11)Density: 0.896 g/cm³; (12)Flash Point: 82.8 °C; (13)Enthalpy of Vaporization: 43.08 kJ/mol; (14)Boiling Point: 194.6 °C at 760 mmHg; (15)Vapour Pressure: 0.437 mmHg at 25 °C.

Preparation: this chemical can be obtained by 3-Chloro-1-octenyl-1,1-bis thiobenzene and Methanol. The reaction needs reagent I₂ and solvent Methanol. The reaction time is 2 h. The yield is about 57 %.

The 2-Octenoic acid, methylester, (2E)- can be obtained by 3-Chloro-1-octenyl-1,1-bis thiobenzene and Methanol

Uses: it is used to produce other chemicals. For example, it is used to produce 3-[1,3]Dithian-2-yl-octanoic acid methyl ester. This reaction needs reagent HMPA. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 0.2 h with reaction temperature of -78 °C. The yield is about 35 %.

The 2-Octenoic acid, methylester, (2E)- can react with [1,3]Dithian-2-yl-lithium to get 3-[1,3]Dithian-2-yl-octanoic acid methyl ester

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)/C=C/CCCCC
(2) InChI: InChI=1/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+
(3) InChIKey: CJBQSBZJDJHMLF-BQYQJAHWBV