Terpinolene - ≥85% , CAS No.586-62-9

CAS: 586-62-9 Cat. No.: T111094 Molecular Weight: 136.23 Beilstein Registry Number: 1851203 EC Number: 209-578-0 PubChem CID: 11463

GRADE & PURITY ≥85%

Synonyms

delta-Terpinene | TERPINOLENE [HSDB] | UNII-N9830X5KSL | 1-Methyl-4-(1-methylethylidene)cyclohexene, 9CI | alpha -Terpinolene | p-Meth-1-en-8-yl-formate | Alpha-Terpinolene 1000 microg/mL in Isopropanol | FEMA Number 3046 | DTXCID507222 | FT-0632449 | UN

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

delta-Terpinene | TERPINOLENE [HSDB] | UNII-N9830X5KSL | 1-Methyl-4-(1-methylethylidene)cyclohexene, 9CI | alpha -Terpinolene | p-Meth-1-en-8-yl-formate | Alpha-Terpinolene 1000 microg/mL in Isopropanol | FEMA Number 3046 | DTXCID507222 | FT-0632449 | UN

Specifications & Purity

≥85%

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

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

Purity

≥85%

Names and Identifiers

• Pubchem Sid: 488181350
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181350
• Canonical Smiles: CC1=CCC(=C(C)C)CC1
• IUPAC Name: 1-methyl-4-propan-2-ylidenecyclohexene
• InChIKey: MOYAFQVGZZPNRA-UHFFFAOYSA-N
• INCHI: 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
• Isomeric SMILES: CC1=CCC(=C(C)C)CC1
• WGK Germany: 2
• RTECS: WZ6870000
• PubChem CID: 11463
• UN Number: 2541
• Packing Group: III
• Molecular Weight: 136.23
• Beilstein: 1851203
• Reaxy-Rn: 1851203

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: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Branched unsaturated hydrocarbons Cycloalkenes Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
• External Descriptors: a monoterpenoid

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)

Aspergillus flavus (8875 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

• Solubility: Insoluble in water, miscible in alcohol and ether.
• Sensitivity: Light sensitive.
• Refractive Index: 1.489
• Flash Point(°F): 147.2 °F
• Flash Point(°C): 148°F
• Boil Point(°C): 185°C
• Molecular Weight: 136.230 g/mol
• XLogP3: 2.800
• 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: 178.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

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