CAS No.: 36861-47-9 — 4-Methylbenzylidenecamphor (4-甲基苄亚基樟脑)

1. Primary Information

English name:	4-Methylbenzylidenecamphor
CAS No.:	36861-47-9
Molecular formula:	C₁₈H₂₂O
Molecular weight:	254.4 g/mol
SMILES:	CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
Structural class:
Other identifiers:	3-(4'-methylbenzylidene)camphor 3-(4-methylbenzylidene)camphor 4-MBC cpd 4-methylbenzylidene camphor enzacamene

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥99%	800	2-8℃	in stock	-
Kehua Intelligence	1g	99%	44	2-8℃	in stock	-
Kehua Intelligence	25g	99%	102	2-8℃	in stock	-
Kehua Intelligence	100g	99%	288	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 41 43 0 1 0 0 0 0 0999 V2000 0.0047 -1.2340 -0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -0.1272 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -0.7534 -0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1555 1.2225 0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8412 0.2898 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 1.6401 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 0.7699 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -0.5290 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -0.8690 1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 0.0142 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -2.1783 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 1.3168 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 0.7496 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -0.0759 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 1.0562 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -0.6116 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 0.5203 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.3135 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 -0.8874 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 1.9799 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 0.1403 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.2680 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.3159 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 2.1473 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -1.0926 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 -0.2706 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -1.8269 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.9675 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.6208 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 0.4819 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -2.8691 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -2.2904 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -2.4995 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 2.2587 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -0.3150 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.7049 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.2588 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 0.7612 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -1.8662 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 -1.0347 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4113 -0.2167 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

4.2 InChI

InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11-

4.3 InChIKey

HEOCBCNFKCOKBX-KAMYIIQDSA-N

4.4 Canonical SMILES

CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C

4.5 Isomeric SMILES

CC1=CC=C(C=C1)/C=C\2/C3CCC(C2=O)(C3(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)