3D Mol Similar

METHYL LINOLEATE

: Iupac Name：methyl (9Z,12Z)-octadeca-9,12-dienoate; CAS No.: 112-63-0; Molecular Weight：294.479; Modify Date.: 2022-11-29 09:28; Introduction:
Methyl linoleate, a major active constituent of Sageretia thea?fruit (HFSF), is a major anti-melanogenic compound. Methyl linoleate downregulates microphthalmia-associated transcription factor (MITF)?and tyrosinase-related proteins[1].
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1. Names and Identifiers

: 1.1 Name; METHYL LINOLEATE; 1.2 Synonyms; 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester 9,12-Octadecadienoic acid (Z,Z)-, methyl ester 9,12-Octadecadienoic acid, methyl ester, (9Z,12Z)- 9,12-Octadecadienoic acid, methyl ester, (Z,Z)- C18:2 (CIS,CIS-9,12) METHYL ESTER CIS,CIS-9,12-OCTADECADIENOIC ACID METHYL ESTER cis,cis-octadeca-9,12-dienoicacidmethylester DELTA 9 CIS 12 OCTADECADIENOIC ACID METHYL ESTER EINECS 203-993-0 FEMA 3411 Linoleic acid, methyl ester (8CI) Methyl (9Z,12Z)-9,12-octadecadienoate Methyl (9Z,12Z)-octadeca-9,12-dienoate Methyl (Z,Z)-9,12-octadecadienoate Methyl 9-cis,12-cis-octadecadienoate METHYL CIS, CIS-9, 12-OCTADECADIENOATE Methyl cis,cis-9,12-octadecadienoate Methyl cis,cis-octadeca-9,12-dienoate Methyl lineoleate Methyl octadecadienoate MFCD00009534; View all

1.3 CAS No.: 112-63-0

1.4 CID: 5284421

1.5 EINECS(EC#): 203-993-0

1.6 Molecular Formula: C19H34O2 (isomer)

1.7 Inchi: InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-

1.8 InChIkey: WTTJVINHCBCLGX-NQLNTKRDSA-N

1.9 Canonical Smiles: CCCCCC=CCC=CCCCCCCCC(=O)OC

1.10 Isomers Smiles: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC

2. Properties

2.1 Density: 0.888

2.1 Melting point: ?35 °C(lit.)

2.1 Boiling point: 192℃(4 torr)

2.1 Refractive index: n20/D 1.462(lit.)

2.1 Flash Point: 200°C

2.1 Precise Quality: 293.24800

2.1 PSA: 26.30000

2.1 logP: 5.84990

2.1 Solubility: Insuluble (1.9E-3 g/L) (25 oC),

2.2 Appearance: Liquid

2.3 Storage: Keep Cold.

2.4 Chemical Properties: Clear pale to dark yellow liquid

2.5 Color/Form: Powder

2.6 Physical: Liquid

2.7 Water Solubility: soluble in DMF, fat solvents, oils.

2.8 StorageTemp: -20°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis. METHYL LINOLEATE Preparation Products And Raw materials Preparation Products

3.2 Usage: In the vitamin industry.

4. Safety and Handling

4.1 Symbol: GHS02, GHS07, GHS08, GHS09

4.1 Hazard Codes: F; Xn; N

4.1 Signal Word: Danger

4.1 Risk Statements: R11

4.1 Safety Statements: 23-24/25-62-61-60-33-29-16-9

4.1 Hazard Declaration: H225-H304-H315-H336-H410

4.1 RIDADR: UN 1206 3/PG 2

4.1 Caution Statement: P210-P261-P273-P301 + P310-P331-P501

4.1 WGK Germany: 1

4.1 Safety: Hazard Codes:F,Xn,N
Risk Statements:11-38-50/53-65-67
11:Highly Flammable
38:Irritating to the skin
50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
65:Harmful: May cause lung damage if swallowed
67:Vapors may cause drowsiness and dizziness
Safety Statements:23-24/25-62-61-60-33-29-16-9
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24/25:Avoid contact with skin and eyes
62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label
61:Avoid release to the environment. Refer to special instructions safety data sheet
60:This material and/or its container must be disposed of as hazardous waste
33:Take precautionary measures against static discharges
29:Do not empty into drains
16:Keep away from sources of ignition - No smoking
9:Keep container in a well-ventilated place
RIDADR:UN 1206 3/PG 2
WGK Germany:1; View all

4.2 Specification: Clear pale to dark yellow liquid
Safety Statements:23-24/25-62-61-60-33-29-16-9
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24/25:Avoid contact with skin and eyes
62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label
61:Avoid release to the environment. Refer to special instructions safety data sheet
60:This material and/or its container must be disposed of as hazardous waste
33:Take precautionary measures against static discharges
29:Do not empty into drains
16:Keep away from sources of ignition - No smoking
9:Keep container in a well-ventilated place

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

112-63-0Total: 37 Synthesis Route

60-33-3 215 Suppliers

112-63-0 63 Suppliers

Literatures:
Bulletin of the Chemical Society of Japan, , vol. 57, # 12 p. 3597 - 3598
Yield: null

67-56-1 382 Suppliers

108698-02-8 12 Suppliers

1937-63-9 17 Suppliers

16326-32-2 24 Suppliers

2566-89-4 17 Suppliers

1120-25-8 32 Suppliers

112-62-9 142 Suppliers

112-63-0 63 Suppliers

2390-09-2 15 Suppliers

301-00-8 36 Suppliers

111-82-0 108 Suppliers

124-10-7 107 Suppliers

7132-64-1 22 Suppliers

112-39-0 116 Suppliers

1731-92-6 36 Suppliers

112-61-8 101 Suppliers

1120-28-1 46 Suppliers

929-77-1 36 Suppliers

21061-10-9 10 Suppliers

2734-47-6 18 Suppliers

13487-42-8 7 Suppliers

56219-06-8 15 Suppliers

35042-75-2

Literatures:
WO2008/86495 A1, ; Page/Page column 18; 21-22; 29 ;
Yield: null

822-17-3 14 Suppliers

112-63-0 63 Suppliers

Literatures:
Bulletin of the Chemical Society of Japan, , vol. 57, # 12 p. 3597 - 3598
Yield: null

View all

8. Precursor and Product

precursor:

124-41-4

942062-59-1

74488-09-8

26040-62-0

112-80-1

38315-25-2

821-57-8

141-24-2

1198472-70-6

79760-41-1

67-56-1

684-93-5

537-40-6

62285-66-9

544-35-4

60-33-3

1642-49-5

62439-44-5

50-99-7

23224-20-6

822-17-3

View all

product :

14606-78-1

3140-46-3

56401-30-0

1931-63-1

57-11-4

65372-08-9

334-49-6

38433-95-3

544-35-4

2733-91-7

15790-93-9

66-25-1

6114-21-2

1072-36-2

4179-48-0

60839-74-9

61012-46-2

143-07-7

18652-40-9

65114-83-2

111-11-5

25754-87-4

20257-95-8

112-37-8

544-70-7

38199-50-7

View all

9. Other Information

9.0 Usage: The oxidation of methyl linoleate in organic solution and phosphatidylcholine (PC) in liposomal membranes induced by an azo initiator has often been used as a model for lipid peroxidation in vivo Methyl linoleate may be used as a model compound in oxidation/peroxidation assays to evaluate the anti-peroxidation activity of fullerenes, ellagitannins and other natural products.

9.1 Merck: 14,6095

9.2 BRN: 1727614

9.3 体外研究: Sageretia thea fruit extracts rich in Methyl linoleate downregulate melanogenesis via the Akt/GSK3β signaling pathway. The HFSF and Methyl linoleate inhibit β-catenin-mediated transcriptional activation of MITF through the Akt/GSK3β signaling pathway.

9.4 Chemical Properties: Clear pale to dark yellow liquid

9.5 Occurrence: Reported found in banana, grape, grapefruit juice, melon, strawberries, mushroom and cassava.

9.6 Uses: Methyl Linoleate is a common methyl ester produced from soybean or canola oil and methanol. Methyl Linoleate is classified as a biodiesel due to its long methyl ester chain and is used as a fuel in st andard diesel engines.

9.7 Uses: In the vitamin industry.

9.8 Definition: ChEBI: A fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis.

9.9 General Description: Methyl linoleate, non-conjugated, is more easily oxidized than conjugated methyl linoleate .

10. Computational chemical data

Molecular Weight: 294.479g/mol
Molecular Formula: C₁₉H₃₄O₂
Compound Is Canonicalized: True
XLogP3-AA: 6.9
Exact Mass: 294.255880323
Monoisotopic Mass: 294.255880323
Complexity: 279
Rotatable Bond Count: 15
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 21
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 2
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

Can METHYL LINOLEATE be used as a plant mite killer? Jan 26 2023
Background Technology METHYL LINOLEATE, also known as Methyl linoleate, has a molecular formula of C19H34O2 and a molecular weight of 294. It is used in the preparation of pharmaceuticals and other or..
What are the applications and thermal decomposition kinetics of METHYL LINOLEATE? Jul 11 2020
Background and Overview[1][2] METHYL LINOLEATE is used in the preparation of pharmaceuticals and other organic chemicals. It is air-sensitive and insoluble in water, but soluble in ethanol, ether, and..

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13. Realated Product Infomation

68605-14-1 METHYL LINOLEATE

60-33-3 Linoleic acid

544-35-4 ETHYL LINOLEATE

604-33-1 Cholesteryl linoleate

22882-95-7 ISOPROPYL LINOLEATE

822-17-3 Sodium linoleate

36148-84-2 TOCOPHERYL LINOLEATE

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