CAS No.: 115-95-7 — Linalyl acetate (乙酸芳樟酯)

1. Primary Information

English name:	Linalyl acetate
CAS No.:	115-95-7
Molecular formula:	C₁₂H₂₀O₂
Molecular weight:	196.29 g/mol
SMILES:	CC(=CCCC(C)(C=C)OC(=O)C)C
Structural class:
Other identifiers:	linalyl acetate linalyl acetate, (+-)-isomer linalyl acetate, (R)-isomer linalyl acetate, (S)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	GC≥98%	144	Buy now	2-8℃	in stock	-
Kehua Intelligence	25ml	96%	24	Buy now	2-8℃	in stock	-
Kehua Intelligence	100ml	96%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	500ml	96%	208	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 33 0 1 0 0 0 0 0999 V2000 1.6269 -0.8871 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 0.2275 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 0.3339 -0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4811 0.0069 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -0.6786 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 0.7269 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.3272 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 -1.0175 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -0.2537 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -0.7836 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 2.6536 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 -0.6512 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 1.1194 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -2.1235 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 0.9250 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -0.6660 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -0.0677 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -1.6160 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -0.1455 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 1.4480 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 1.2043 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 0.9204 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -1.9949 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 3.2615 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 3.1565 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 0.0414 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -0.6420 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 -1.6584 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 1.1336 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 1.4808 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 1.8499 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -2.8438 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -2.4590 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 -2.0414 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl acetate

4.2 InChI

InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

4.3 InChIKey

UWKAYLJWKGQEPM-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C=C)OC(=O)C)C

4.5 Isomeric SMILES

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)