CAS No.: 2566-97-4 — Methyl linolelaidate (甲基反亚油酸甲酯)

1. Primary Information

English name:	Methyl linolelaidate
CAS No.:	2566-97-4
Molecular formula:	C₁₉H₃₄O₂
Molecular weight:	294.5 g/mol
SMILES:	CCCCCC=CCC=CCCCCCCCC(=O)OC
Structural class:
Other identifiers:	9,11-octadecadienoic acid, 13-hydroperoxy-, methyl ester, (9Z,11E) 9,12-octadecadienoic acid (9Z,12Z)-, methyl ester, hydroperoxide methyl (9Z,11E)-13-hydroperoxy-9,11-octadecadienoate methyl 13-hydroperoxy-cis,trans-9,11-octadecadienoate methyl linoleate 13-hydroperoxide, (9Z,11E)-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥98%	432	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 55 54 0 0 0 0 0 0 0999 V2000 4.3072 -1.0352 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -0.5607 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -3.0550 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -2.4636 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 -2.6698 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -2.8226 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -3.2343 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -2.2737 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -2.8421 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 2.9095 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 3.4756 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.7735 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 3.3788 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 3.0939 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -0.0693 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 1.4303 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -1.3492 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 2.7989 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 2.0025 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 3.7116 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 0.3480 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -2.6958 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -4.1474 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -1.3746 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -2.8381 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -3.0485 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.5774 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -3.9141 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -2.4473 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -2.8814 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -4.3283 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 -2.6133 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3861 -2.7029 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 -3.2067 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -3.3143 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 3.2257 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.8133 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 3.1255 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 4.5695 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 -0.2470 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 3.1055 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 4.4723 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 3.4080 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 2.0031 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -0.5937 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 1.7457 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 1.8270 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 3.0586 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 1.7522 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 4.8046 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 3.4044 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 3.3922 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 0.4640 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 0.6761 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 0.9548 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (9E,12E)-octadeca-9,12-dienoate

4.2 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+

4.3 InChIKey

WTTJVINHCBCLGX-ZDVGBALWSA-N

4.4 Canonical SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC

4.5 Isomeric SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)