β-Pinene - analytical standard, ≥99% , CAS No.18172-67-3

CAS: 18172-67-3 Cat. No.: P108923 Formula: C₁₀H₁₆ Molecular Weight: 136.23 Beilstein Registry Number: 2038282 EC Number: 242-060-2

GRADE & PURITY Analytical standard, ≥99%

Synonyms

(1S,5S)-pin-2(10)-ene | AFN153A7SU | CAS_87134-87-0 | DTXSID1041184 | (1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane | (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane | 1S,5S-(-)-beta-Pinene | (-)-beta-Pinene, analytical standard | (1S,5S)-2(10

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

(1S,5S)-pin-2(10)-ene | AFN153A7SU | CAS_87134-87-0 | DTXSID1041184 | (1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane | (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane | 1S,5S-(-)-beta-Pinene | (-)-beta-Pinene, analytical standard | (1S,5S)-2(10

Specifications & Purity

analytical standard, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 528768878
• Canonical Smiles: CC1(C2CCC(=C)C1C2)C
• IUPAC Name: (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
• InChIKey: WTARULDDTDQWMU-IUCAKERBSA-N
• 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
• Isomeric SMILES: CC1([C@H]2CCC(=C)[C@@H]1C2)C
• WGK Germany: 3
• UN Number: 3295
• Packing Group: II
• Molecular Weight: 136.23
• Beilstein: 2038282
• Reaxy-Rn: 1362266
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1362266&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Polycyclic hydrocarbons Branched unsaturated hydrocarbons Cyclic olefins Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pinane monoterpenoid - Bicyclic monoterpenoid - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: Bicyclic monoterpenoids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.477-1.481
• Specific Rotation[α]: -21 ° (neat)
• Flash Point(°F): 89.6℉
• Flash Point(°C): 32℃
• Boil Point(°C): 165 °C
• Molecular Weight: 136.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 136.125 Da
• Monoisotopic Mass: 136.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 176.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1