CAS No.: 40716-66-3 — trans-Nerolidol (橙花叔醇)

1. Primary Information

English name:	trans-Nerolidol
CAS No.:	40716-66-3
Molecular formula:	C₁₅H₂₆O
Molecular weight:	222.37 g/mol
SMILES:	CC(=CCCC(=CCCC(C)(C=C)O)C)C
Structural class:
Other identifiers:	3,7,11-trimethyl-1,6,10-dodecatrien-3-ol nerolidol nerolidol, (E)-isomer nerolidol, (S-(E))-isomer nerolidol, (S-(Z))-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	GC≥95%	240	Buy now	2-8℃	in stock	-
Kehua Intelligence	25ml	≥95%	84	Buy now	2-8℃	in stock	-
Kehua Intelligence	100ml	≥95%	304	Buy now	2-8℃	in stock	-
Kehua Intelligence	500ml	≥95%	1120	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 42 41 0 1 0 0 0 0 0999 V2000 2.9783 -1.9351 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -0.7057 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3353 -0.3860 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 0.9412 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 1.1625 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 1.7747 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 1.9944 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.9412 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 0.3553 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 0.8643 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 2.3256 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -0.4438 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -1.5677 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 1.0804 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -1.7126 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 -2.8063 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 -0.3880 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -1.2140 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 0.9314 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 1.7865 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 0.7810 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 2.9531 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 2.0835 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -1.3068 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -0.0414 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -1.7236 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 0.5355 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 1.0961 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.8259 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 1.9879 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 3.4201 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 2.0190 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -2.1422 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 -0.4649 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 0.9748 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 1.8107 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -2.0723 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -2.4412 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -0.7835 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -2.6647 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -3.0934 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -3.6361 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

4.2 InChI

InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+

4.3 InChIKey

FQTLCLSUCSAZDY-SDNWHVSQSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C

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)