α-Pinene Oxide - ≥95%(GC) , CAS No.1686-14-2

CAS: 1686-14-2 Cat. No.: A151020 Molecular Weight: 152.24 Beilstein Registry Number: 5152 EC Number: 216-869-6

GRADE & PURITY ≥95%(GC)

Synonyms

AS-68305 | D97335 | 2,7,7-TRIMETHYL-3-OXATRICYCLO[4.1.1.0(2),?]OCTANE | W-109695 | 3-Oxatricyclo(4.1.1.0(sup 2,4))octane, 2,7,7-trimethyl- | 3-Oxatricyclo[4.1.1.0(2,4)]octane, 2,7,7-trimethyl- | Pinane, 2,3-epoxy-, (-)- | Pinane,3-epoxy-, (-)- | 2,3-Epoxy

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-68305 | D97335 | 2, 7, 7-TRIMETHYL-3-OXATRICYCLO[4.1.1.0(2), ?]OCTANE | W-109695 | 3-Oxatricyclo(4.1.1.0(sup 2, 4))octane, 2, 7, 7-trimethyl- | 3-Oxatricyclo[4.1.1.0(2, 4)]octane, 2, 7, 7-trimethyl- | Pinane, 2, 3-epoxy-, (-)- | Pinane, 3-epoxy-, (-)- | 2, 3-Epoxy

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: CC1(C2CC1C3(C(C2)O3)C)C
• IUPAC Name: 2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
• InChIKey: NQFUSWIGRKFAHK-UHFFFAOYSA-N
• INCHI: 1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
• Isomeric SMILES: CC1(C2CC1C3(C(C2)O3)C)C
• RTECS: TK4565000
• Molecular Weight: 152.24
• Beilstein: 5152
• Reaxy-Rn: 80360
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=80360&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: Oxepanes Oxacyclic compounds Epoxides Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pinane monoterpenoid - Oxepane - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic 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: a small molecule

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

Associated Targets(non-human)

Culex pipiens (191 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.47
• Specific Rotation[α]: -55° (neat)
• Flash Point(°F): 150.8 °F
• Flash Point(°C): 66°C(lit.)
• Boil Point(°C): 102-103 °C/50 mmHg
• Molecular Weight: 152.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 152.12 Da
• Monoisotopic Mass: 152.12 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 221.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1