Terpinyl Acetate - 10mM in DMSO , CAS No.80-26-2

CAS: 80-26-2 Cat. No.: T426068 Molecular Weight: 196.29 Beilstein Registry Number: 6(4)252 EC Number: 201-265-7 PubChem CID: 111037

GRADE & PURITY 10mM in DMSO

Synonyms

Terpinyl acetate|ALPHA-TERPINYL ACETATE|80-26-2|Terpineol, acetate|8007-35-0|p-Menth-1-en-8-yl acetate|p-Menth-1-en-8-ol, acetate|alpha-Terpineol acetate|(+/-)-alpha-Terpinyl acetate|alpha-Terpineol, acetate|.alpha.-Terpinyl acetate|2-(4-methylcyclohex-3-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

Terpinyl acetate | ALPHA-TERPINYL ACETATE | 80-26-2 | Terpineol, acetate | 8007-35-0 | p-Menth-1-en-8-yl acetate | p-Menth-1-en-8-ol, acetate | alpha-Terpineol acetate | (+/-)-alpha-Terpinyl acetate | alpha-Terpineol, acetate | .alpha.-Terpinyl acetate | 2-(4-methylcyclohex-3-

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1=CCC(CC1)C(C)(C)OC(=O)C
• IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
• InChIKey: IGODOXYLBBXFDW-UHFFFAOYSA-N
• INCHI: 1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
• Isomeric SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C
• RTECS: OT0200000
• PubChem CID: 111037
• Molecular Weight: 196.29
• Beilstein: 6(4)252
• Reaxy-Rn: 3198769

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 Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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: Menthane monoterpenoids

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.47
• Flash Point(°F): 115°C(lit.)
• Flash Point(°C): 115°C(lit.)
• Boil Point(°C): 94°C/4mmHg(lit.)
• Molecular Weight: 196.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 196.146 Da
• Monoisotopic Mass: 196.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhong-Lei Meng, Ru-Si Wen, Xiao-Rui Huang, Rong-Xiu Qin, Yi-Ming Hu, Yong-Hong Zhou.  (2022)  Synthesis of Terpineol from Alpha-Pinene Catalyzed by α-Hydroxy Acids.  MOLECULES,  27  (3): (1126).  [PMID:35164391] [10.3390/molecules27031126]

2. Xiya Feng, Hongwei Wang, Zhirong Wang, Pimiao Huang, Jianquan Kan.  (2021)  Discrimination and characterization of the volatile organic compounds in eight kinds of huajiao with geographical indication of China using electronic nose, HS-GC-IMS and HS-SPME-GC–MS.  FOOD CHEMISTRY,      [PMID:34865919] [10.1016/j.foodchem.2021.131671]