CAS No.: 124-76-5 — DL-Isoborneol (异龙脑)

1. Primary Information

English name:	DL-Isoborneol
CAS No.:	124-76-5
Molecular formula:	C₁₀H₁₈O
Molecular weight:	154.25 g/mol
SMILES:	CC1(C2CCC1(C(C2)O)C)C
Structural class:
Other identifiers:	borneol isoborneol isoborneol, (1R-endo)-isomer isoborneol, (1R-exo)-isomer isoborneol, (1S-endo)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	GC≥90%，鉴别	100	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	90%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	90%	212	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 1 0 0 0 0 0999 V2000 -2.4805 -0.1842 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -0.1989 0.7756 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6343 -0.6297 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 0.8361 -0.9714 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3789 0.6185 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7359 0.8596 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 1.2900 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.5781 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -1.3070 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -1.5774 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -1.2851 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 0.9859 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 1.3631 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 0.4006 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.5569 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 2.3808 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 0.9702 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 2.6483 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 1.4796 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -1.8132 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -0.9037 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -2.0638 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.7343 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -2.5570 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -1.2227 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -1.3713 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -0.7439 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.2953 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 0.3995 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

4.2 InChI

InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

4.3 InChIKey

DTGKSKDOIYIVQL-MRTMQBJTSA-N

4.4 Canonical SMILES

CC1(C2CCC1(C(C2)O)C)C

4.5 Isomeric SMILES

C[C@@]12CC[C@@H](C1(C)C)C[C@H]2O

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)