α-Terpinene - ≥85% , CAS No.99-86-5

CAS: 99-86-5 Cat. No.: T434637 Molecular Weight: 136.24 Beilstein Registry Number: 1853380 EC Number: 202-795-1

GRADE & PURITY ≥85%

Synonyms

1-methyl-4-propan-2-ylcyclohexa-1,3-diene | 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- | 1-Methyl-4-isopropyl-1,3-cyclohexadiene | 1-Isopropyl-4-methyl-1,3-cyclohexadiene | DTXSID9041237 | 1-Methyl-4-isopropylcyclohexadiene-1,3 | alpha-Terpinene, >=9

Storage

Room temperature

Overview

General Description

α-Terpinene, a volatile essential oil derived from Melaleuca alternifolia , shows antimicrobial properties against various human pathogens.

Specifications

Synonyms

1-methyl-4-propan-2-ylcyclohexa-1, 3-diene | 1, 3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- | 1-Methyl-4-isopropyl-1, 3-cyclohexadiene | 1-Isopropyl-4-methyl-1, 3-cyclohexadiene | DTXSID9041237 | 1-Methyl-4-isopropylcyclohexadiene-1, 3 | alpha-Terpinene, >=9

Specifications & Purity

≥85%

Storage

Room temperature

Purity

≥85%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(CC1)C(C)C
• IUPAC Name: 1-methyl-4-propan-2-ylcyclohexa-1,3-diene
• InChIKey: YHQGMYUVUMAZJR-UHFFFAOYSA-N
• INCHI: 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
• Isomeric SMILES: CC1=CC=C(CC1)C(C)C
• WGK Germany: 2
• RTECS: OS8060000
• Molecular Weight: 136.24
• Beilstein: 1853380
• Reaxy-Rn: 1853379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1853379&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: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Branched unsaturated hydrocarbons Cyclic olefins Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Branched unsaturated hydrocarbon - 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

Tetranychus urticae (2600 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: ethanol: soluble 100mg/mL, clear, colorless
• Refractive Index: 1.48
• Flash Point(°F): 122 °F
• Flash Point(°C): 50 °C
• Boil Point(°C): 173 °C
• Molecular Weight: 136.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• 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: 170.000
• 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

References

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3. Fulin Li, Lihong Deng, Qiwei Xu, Ke Yuan, Hang Song.  (2022)  Extractive separation of 1,8-cineole and γ-terpinene with lactic acid-based deep eutectic solvents.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.119828]

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