CAS No.: 1196-01-6 — (-)-Verbenone (马鞭草烯酮)

1. Primary Information

English name:	(-)-Verbenone
CAS No.:	1196-01-6
Molecular formula:	C₁₀H₁₄O
Molecular weight:	150.22 g/mol
SMILES:	CC1=CC(=O)C2CC1C2(C)C
Structural class:
Other identifiers:	verbenone verbenone, (+-)-isomer verbenone, (1R)-isomer verbenone, (1S)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥99%(sum of enantiomers)	536	2-8℃	in stock	-
Kehua Intelligence	1g	≥96%	44	2-8℃	in stock	-
Kehua Intelligence	5g	≥96%	176	2-8℃	in stock	-
Kehua Intelligence	25g	≥96%	680	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 26 0 1 0 0 0 0 0999 V2000 1.3820 -2.4352 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 0.0790 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 1.0479 0.5254 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5761 -1.0382 0.5372 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5894 0.0229 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 1.0811 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 0.0463 -1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 0.2035 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 -1.3346 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -0.0877 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 2.4150 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 2.0454 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -1.9424 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -0.0545 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 0.1137 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -0.7634 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 0.9834 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -0.1055 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -0.6454 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 0.2418 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 1.1168 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 -0.1647 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 2.9623 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 3.0082 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 2.3231 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

4.2 InChI

InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1

4.3 InChIKey

DCSCXTJOXBUFGB-JGVFFNPUSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2CC1C2(C)C

4.5 Isomeric SMILES

CC1=CC(=O)[C@H]2C[C@@H]1C2(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)