α-Terpinene - ≥90%(GC) , CAS No.99-86-5

CAS: 99-86-5 Cat. No.: A151162 Molecular Weight: 136.24 Beilstein Registry Number: 1853380 EC Number: 202-795-1

GRADE & PURITY ≥90%(GC)

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

Store at 2-8°C

Shipped In

Wet ice

Overview

It is a volatile essential oil found in Melaleuca alternifolia. It has demonstrated antimicrobial properties against several human pathogens.
A terpene with demonstrated antimicrobial properties.

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

≥90%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 488180442
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180442
• 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: Soluble in ether, alcohol, and ethanol (100 mg/ml). Insoluble in water.
• Sensitivity: Heat sensitive
• 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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2. Xiangying Yu, Xiaochun Chen, Yuting Li, Lin Li.  (2022)  Effect of Drying Methods on Volatile Compounds of Citrus reticulata Ponkan and Chachi Peels as Characterized by GC-MS and GC-IMS.  Foods,  11  (17): (2662).  [PMID:36076849] [10.3390/foods11172662]

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]

4. Chengyu Zheng, Qin'an Zhou, Wenqing Shao, Jing Zhang, Jun Wang.  (2022)  Early identification of fungal leaf blight disease (Alternaria alternate) on Platycladus orientalis plants by using gas chromatography-ion mobility spectrometry.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107505]

5. Chengyu Zheng, Zhenhe Wang, Jing Zhang, Jun Wang, Jianli Zhong, Yongwei Wang.  (2020)  Discrimination of wood-boring beetles infested Platycladus orientalis plants by using gas chromatography-ion mobility spectrometry.  COMPUTERS AND ELECTRONICS IN AGRICULTURE,      [PMID:] [10.1016/j.compag.2020.105896]

6. Yun Zheng, Yikai Wang, Yilin Chen, Yayun Wang, Xiaoping Rao, Kang Sun, Jianchun Jiang, Chaochao Qin.  (2024)  0D/2D S-scheme heterojunction of cadmium selenide and covalent triazine frameworks with enhanced photocatalytic activity for hydrogen evolution, carbon dioxide reduction and terpene dehydrogenation.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2024.102324]

7. Xiaoming Zeng, Hao He, Liejiang Yuan, Haizhi Wu, Cong Zhou.  (2024)  Determination of 24 Trace Aromatic Substances in Rosemary Hydrosol by Dispersed Liquid–Liquid Microextraction–Gas Chromatography.  Processes,  12  (3): (498).  [PMID:] [10.3390/pr12030498]

8. Li Zhang, Hui Wu, Xiaoyuan Li, Xiu Zhang, Hua Li, Huaqiao Tang, Daxuan Tang, Shijing Du, Ya’’ou Liu, Yangfan Tang, Xiaoming Bao, Guoqiang Cheng.  (2025)  Screening bioactive compounds from Qianghuo (Notopterygium incisum) volatile oil via COX-2 magnetic ligand fishing.  FITOTERAPIA,      [PMID:39955008] [10.1016/j.fitote.2025.106432]

9. Peng Zhang, Qian Xu, Pengcheng Fan, Xianzhen Xu, Jishi Chen, Yuanyuan Sun, Chuantao Hou, Zonghua Wang.  (2025)  Modulator-Induced Secondary Building Unit Control in Lanthanide–Porphyrin Metal–Organic Frameworks for Enhanced Photooxidation.  INORGANIC CHEMISTRY,      [PMID:40554590] [10.1021/acs.inorgchem.5c01613]