CAS No.: 69978-82-1 — Isocostic acid (异木香酸)

1. Primary Information

English name:	Isocostic acid
CAS No.:	69978-82-1
Molecular formula:	C₁₅H₂₂O₂
Molecular weight:	234.33 g/mol
SMILES:	CC1=C2CC(CCC2(CCC1)C)C(=C)C(=O)O
Structural class:
Other identifiers:	2-((2R,4aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl)acrylic acid 2-naphthaleneacetic acid, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-alpha-methylene-, (2R,4aR)- isocostic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	3520	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 40 0 1 0 0 0 0 0999 V2000 -3.5392 0.6908 1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -0.8210 0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 1.0346 -0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2596 -0.4561 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 1.8376 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.2774 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 0.0629 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1493 -0.7203 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 1.5632 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 0.2628 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -1.4339 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 1.5696 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.1455 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 -0.1944 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -2.9046 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -0.1681 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -0.4551 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 2.9135 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 1.5963 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 1.2123 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 2.2918 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -0.2946 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 -0.4310 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.7831 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 2.1204 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 1.9663 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 0.4720 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 0.3389 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 2.6150 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 0.9917 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 1.5349 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -1.3162 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -1.8575 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -3.1149 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -3.3664 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -3.4062 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -0.4763 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -0.6362 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 0.7239 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 39 1 0 0 0 0 2 16 2 0 0 0 0 3 4 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 8 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

4.2 InChI

InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17)/t12-,15-/m1/s1

4.3 InChIKey

SGZOYHLQNUSAIL-IUODEOHRSA-N

4.4 Canonical SMILES

CC1=C2CC(CCC2(CCC1)C)C(=C)C(=O)O

4.5 Isomeric SMILES

CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O

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)