CAS No.: 18172-67-3 — (-)-beta-Pinene ((S)-(-)-β-蒎烯)

1. Primary Information

English name:	(-)-beta-Pinene
CAS No.:	18172-67-3
Molecular formula:	C₁₀H₁₆
Molecular weight:	136.23 g/mol
SMILES:	CC1(C2CCC(=C)C1C2)C
Structural class:
Other identifiers:	beta-pinene terbenthene terebenthene

2. Suppliers & Pricing

Supplier

Pack size

Purity

Price (CNY)

Storage conditions

Lead time

Notes

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 27 0 1 0 0 0 0 0999 V2000 -1.1188 0.3259 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -1.1903 0.0178 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0232 0.5574 0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4594 -0.8001 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -1.6347 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 0.4529 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -0.8920 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 0.8484 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 0.8037 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 1.5288 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -1.8655 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 1.4229 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -1.4106 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.7246 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.5257 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -2.7092 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.8092 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -1.4891 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 0.6350 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 0.4490 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.9414 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 1.8982 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 0.4280 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 0.4714 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 2.4844 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 1.4746 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 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 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

4.2 InChI

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1

4.3 InChIKey

WTARULDDTDQWMU-IUCAKERBSA-N

4.4 Canonical SMILES

CC1(C2CCC(=C)C1C2)C

4.5 Isomeric SMILES

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