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

CAS: 1686-14-2 Cat. No.: A151020 Peso molecular: 152.24 Beilstein Registry Number: 5152 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CC1(C2CC1C3(C(C2)O3)C)C
• RTECS: TK4565000
• Peso molecular: 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
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

Culex pipiens (191 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Índice de refracción: 1.47
• Rotación específica [α]: -55° (neat)
• Punto de inflamación (°F): 150.8 °F
• Punto de inflamación (°C): 66°C(lit.)
• Punto de ebullición (°C): 102-103 °C/50 mmHg
• Peso molecular: 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