2,6,6-Trimethyl-2,4-cycloheptadien-1-one - ≥96% , CAS No.503-93-5

CAS: 503-93-5 Cat. No.: T161472 Molecular Weight: 150.22 EC Number: 654-410-5 PubChem CID: 136330

GRADE & PURITY ≥96%

Synonyms

2, 2,6,6-trimethyl- | DTXSID00198310 | D92536 | FS-2395 | (2Z,4Z)-2,6,6-trimethylcyclohepta-2,4-dienone | Eucarvone | 2,6,6-Trimethyl-2,4-cycloheptadien-1-one # | 2,6,6-Trimethyl-2,4-cycloheptadien-1-one | SCHEMBL1655454 | 2,6,6-trimethyl-cyclohepta-2,4-d

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 2, 6, 6-trimethyl- | DTXSID00198310 | D92536 | FS-2395 | (2Z, 4Z)-2, 6, 6-trimethylcyclohepta-2, 4-dienone | Eucarvone | 2, 6, 6-Trimethyl-2, 4-cycloheptadien-1-one # | 2, 6, 6-Trimethyl-2, 4-cycloheptadien-1-one | SCHEMBL1655454 | 2, 6, 6-trimethyl-cyclohepta-2, 4-d

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504757067
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757067
• Canonical Smiles: CC1=CC=CC(CC1=O)(C)C
• IUPAC Name: 2,6,6-trimethylcyclohepta-2,4-dien-1-one
• InChIKey: QNGQIURXCUHNAT-UHFFFAOYSA-N
• INCHI: 1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
• Isomeric SMILES: CC1=CC=CC(CC1=O)(C)C
• PubChem CID: 136330
• Molecular Weight: 150.22
• Reaxy-Rn: 1906571

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: Monocyclic monoterpenoids
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Cyclic ketone - Ketone - 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 monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• External Descriptors: 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

Chemical and Physical Properties

• Refractive Index: 1.51
• Flash Point(°C): 90 °C
• Boil Point(°C): 82°C/10mmHg(lit.)
• Molecular Weight: 150.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 150.104 Da
• Monoisotopic Mass: 150.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 231.000
• 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

1. Chao Wang, Zhongrong He, Chenxia Zhang, Liping Du, Dongguang Xiao, Yongquan Xu.  (2020)  Sensory and instrumental analysis-guided exploration of odor-active compounds recovery with oil during the water-boiling extraction of Pu-erh tea.  FOOD RESEARCH INTERNATIONAL,      [PMID:32517926] [10.1016/j.foodres.2020.109243]