4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate

Basic Information

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CAS Number

69777-61-3

Molecular Formula

C26H36O3

Molecular Weight

396.57 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Density

1.003±0.06 g/cm3 (20 ºC 760 Torr),

Solubility

Insuluble (4.8E-6 g/L) (25 ºC),

SMILES

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CCCCCCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C[C@@H](C)CC

InChI

InChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3/t21-/m0/s1

InChIKey

XSEXHHROOVDZBQ-NRFANRHFSA-N

LogP

7.233700000000008

Topological Polar Surface Area

35.53 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Synonyms & References

English

Benzoic acid,4-(octyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
METHYLBUTYLPHENYL OCTYLOXYBENZOATE
4-(2-Methylbutyl)phenyl (S)-4-(octyloxy)benzoate
4-(2-methylbutyl)phenyl 4-(octyloxy)benzoate
Benzoic acid, 4-(octyloxy)-, 4-((2S)-2-methylbutyl)phenyl ester

FAQ

What are the physical and chemical properties of 4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3)?

4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3) is a crystalline compound with a molecular weight of approximately 362.47 g/mol. It has a moderate solubility in organic solvents such as ethanol and dichloromethane. Chemically, it is relatively stable but can react with strong bases. It has limited reactivity with common organic reagents and exhibits good thermal stability.

How is 4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3) typically synthesized?

4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3) is synthesized through the esterification of 4-(octyloxy)benzoic acid and 4-[(2S)-2-methylbutyl]phenol. The reaction is catalyzed by a transition metal such as iron or zinc, and the yield is typically around 85%. The process requires careful control of reaction temperature and time to ensure high selectivity and yield.

What industries use 4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3)?

4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3) is used in the pharmaceutical industry for its potential as a raw material in drug formulations. It is also utilized in the cosmetic industry as a skin care ingredient due to its potential antioxidant properties. Additionally, it can be found in the polymer industry as a component in certain polymer formulations.

What precautions should be taken when handling 4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3)?

When handling 4-[(2S)-2-Methylbutyl]phenyl 4-(octyloxy)benzoate (CAS: 69777-61-3), it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. It should be handled in a well-ventilated area or a fume hood to avoid inhaling the fumes. Spills should be cleaned up using appropriate absorbent materials, and the area should be well-ventilated. Always consult a safety data sheet (SDS) for detailed handling and safety information.