CAS No.: 515-13-9 — β-Elemene (β-榄香烯)

1. Primary Information

English name:	β-Elemene
CAS No.:	515-13-9
Molecular formula:	C₁₅H₂₄
Molecular weight:	204.35 g/mol
SMILES:	CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C
Structural class:
Other identifiers:	beta-elemene

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	GC≥98%	432	Buy now	2-8℃、避光	in stock	-
Kehua Intelligence	100mg	GC≥98%	1728	Buy now	2-8℃、避光	in stock	-
Kehua Intelligence	250mg	≥97%	960	Buy now	2-8℃、避光	in stock	-
Kehua Intelligence	1g	≥97%	2560	Buy now	2-8℃、避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 39 0 1 0 0 0 0 0999 V2000 -1.1243 -0.8292 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7580 0.4430 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6965 -0.2462 0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7015 0.8866 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -1.9407 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -1.4940 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -0.5541 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 1.6082 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -1.3450 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 0.2012 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 1.6815 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 0.1910 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 2.5289 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -1.7189 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 0.5877 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 0.2011 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -0.5125 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 1.7414 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 1.2236 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -2.8207 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.2889 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -2.3160 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -1.3255 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 0.1150 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -0.1082 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -1.4847 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -1.4231 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 0.9785 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 1.4825 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 2.6812 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 0.8538 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -0.8215 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 0.5286 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 3.3583 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 2.5074 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -2.0806 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -1.6755 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.9087 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 0.5955 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 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 15 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

4.2 InChI

InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1

4.3 InChIKey

OPFTUNCRGUEPRZ-QLFBSQMISA-N

4.4 Canonical SMILES

CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C

4.5 Isomeric SMILES

CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)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)