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Methyl incensole acetate

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Identification
Molecular formula
C22H34O2
CAS number
51508-28-0
IUPAC name
methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
State
State

At room temperature, methyl incensole acetate is typically in a liquid state.

Melting point (Celsius)
-22.00
Melting point (Kelvin)
251.15
Boiling point (Celsius)
161.00
Boiling point (Kelvin)
434.15
General information
Molecular weight
318.49g/mol
Molar mass
318.4910g/mol
Density
1.0690g/cm3
Appearence

Methyl incensole acetate is an oily, colorless liquid that may have a mild scent characteristic of the compounds from which it is derived.

Comment on solubility

Solubility of Methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

The solubility of methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is influenced by its structural characteristics and the presence of different functional groups. This compound, with its complex phenanthrene structure, exhibits unique interactions with solvents. Here are some insights into its solubility:

  • Solvent Interaction: Generally, the solubility of organic compounds like this one tends to be higher in non-polar solvents due to their hydrophobic nature. Common solvents could include hexane or toluene.
  • Polarity Considerations: The presence of the carboxylate group may contribute to moderate solubility in polar solvents like ethanol, but overall, the compound is still expected to prefer non-polar environments.
  • Temperature Dependence: Solubility can also be dependent on temperature; increased temperatures often enhance the solubility of organic compounds.
  • Miscibility: Since this compound is a carboxylate ester, it may exhibit some degree of miscibility in organic solvents but less so in water owing to the significant hydrophobic regions.

In summary, while predicting solubility can be complex, understanding the molecular interactions allows for valuable insights. For methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate, it's reasonable to expect notable solubility in apolar organic solvents, with limited solubility in polar solvents.

Interesting facts

Interesting Facts about Methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

This fascinating compound is part of a larger class of organic compounds known as carboxylates, which are derived from carboxylic acids. Its unique structure and stereochemistry contribute to its interesting properties and potential applications. Here are some key points about this compound:

  • Stereochemistry: The notation (1R,4aS,10aR) indicates specific three-dimensional arrangements of atoms in the molecule, highlighting its chirality. This stereochemistry can significantly influence the compound's biological activity and interactions.
  • Natural Products: Compounds with similar structures are often found in natural sources, leading to discussions about their roles in ecology and their possible therapeutic applications.
  • Versatile Derivatives: Esters, like this methyl ester, are versatile in organic chemistry and often serve as intermediates in the synthesis of more complex molecules, including drugs and agrochemicals.
  • Research Potential: The unique framework of this compound could imply a wide range of biological effects, inviting researchers to explore it in drug discovery and development.
  • Applications in Chemistry: Due to its complex structure, this compound may also be of interest in materials science. Researchers may investigate its properties for designing new materials with specific functionalities.

Overall, the methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate exemplifies the intricate beauty of organic chemistry, where subtle changes in molecular structure can lead to diverse and profound implications across various fields.

Synonyms
METHYL DEHYDROABIETATE
1235-74-1
Methyl dehydroabietyate
UNII-4P47O55S2W
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
4P47O55S2W
NSC-81596
NSC-146198
1-Phenanthrenecarboxylic acid,1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-
(1R,4AS,10AR)-1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRENECARBOXYLIC ACID METHYL ESTER
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,methyl ester, (1R-(1alpha,4abeta,10aalpha))-
DTXSID10880714
DTXCID90951052
METHYL DEHYDROABIETATE [INCI]
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R-(1alpha,4abeta,10aalpha))-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,methyl ester, (1R-(1alpha,4abeta,10aalpha))-(9CI)
Phenanthrene-1-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-, methyl ester,, (1R-(1alpha,4abeta,10aalpha))-
Phenanthrene-1-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-, methyl ester,, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-
pgzcjoptdhwyes-uhfffaoysa-n
(1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
Methyl 8,13-abietatrien-18-oate
NSC 81596
NSC 146198
Methyl 8,11,13-abietatrien-18-oate
Podocarpa-8,13-trien-15-oic acid, 13-isopropyl-, methyl ester
1,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid, methyl ester
1-Phenanthrenecarboxylic acid,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-
MFCD30478690
Dehydroabietinsauremethylester
CHEMBL12798
SCHEMBL15526779
CHEBI:228313
PGZCJOPTDHWYES-HMXCVIKNSA-N
NSC81596
BDBM50483053
NSC146198
AKOS030241375
Methyl 8,11,13-Abietadien-18-oate
DA-55395
DS-19363
CS-0163127
NS00076591
Q27260314
(1R,4aS,10aR)-methyl7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate