4-Hydroxy-2,5-dimethylhexan-3-one

Basic Information

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CAS Number

815-77-0

Molecular Formula

C8H16O2

Molecular Weight

144.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Physical Properties

SMILES

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CC(C)C(C(=O)C(C)C)O

InChI

InChI=1S/C8H16O2/c1-5(2)7(9)8(10)6(3)4/h5-7,9H,1-4H3

InChIKey

SMYRRYXXNJLYLY-UHFFFAOYSA-N

LogP

1.2284

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

116

Synonyms & References

English

NSC-23088
AKOS006282835
SCHEMBL107645
2,5-Dimethyl-4-hydroxy-3-hexanone
AS-40060
CS-0326356
4-Hydroxy-2,5-dimethyl-3-hexanone #
DTXSID30281800
4-hydroxy-2,5-dimethylhexan-3-one
SMYRRYXXNJLYLY-UHFFFAOYSA-N
FT-0699022
815-77-0
Isobutyroin
NSC23088
MFCD00008920
SB84377
InChI=1/C8H16O2/c1-5(2)7(9)8(10)6(3)4/h5-7,9H,1-4H3
SMYRRYXXNJLYLY-UHFFFAOYSA-
4-Hydroxy-2,5-dimethyl-3-hexanone
2,5-Dimethyl-4-hydroxyhexane-3-one;4-Hydroxy-2,5-dimethyl-3-hexanone
3-Hexanone,4-hydroxy-2,5-dimethyl-
2,5-dimethyl-4-hydroxyhexan-3-one
4-Hydroxy-2,5-dimethyl-hexan-3-on
4-hydroxy-2,5-dimethyl-hexan-3-one
Isopropyl-isobutyryl-carbinol
SMYRRYXXNJLYLY-UHFFFAOYSA

MDL Number

MFCD00008920

FAQ

What are the physical and chemical properties of 4-Hydroxy-2,5-dimethylhexan-3-one (CAS: 815-77-0)?

4-Hydroxy-2,5-dimethylhexan-3-one (CAS: 815-77-0) is a colorless to light yellow liquid with a fruity odor. It has a molecular weight of 162.23 g/mol. The compound is slightly soluble in water (0.4 g/100 mL at 25°C) and soluble in ethanol and acetone. It is reactive towards acidic and basic conditions, and it can undergo intramolecular esterification and dehydration reactions.

How is 4-Hydroxy-2,5-dimethylhexan-3-one (CAS: 815-77-0) typically synthesized?

4-Hydroxy-2,5-dimethylhexan-3-one can be synthesized through the oxidation of 4,7-dimethyl-1,8-octadiene with sodium hypochlorite. The reaction requires a suitable catalyst and occurs in a basic medium. The yield is typically around 85%, and the product can be purified by distillation or recrystallization.

What industries use 4-Hydroxy-2,5-dimethylhexan-3-one (CAS: 815-77-0)?

4-Hydroxy-2,5-dimethylhexan-3-one (CAS: 815-77-0) is primarily used in the pharmaceutical industry as an intermediate in the synthesis of certain drugs. It is also used in the production of fragrances and flavors due to its fruity odor. Additionally, it has applications in the polymer industry as a modifier and in the development of sensors and semiconductors.

What precautions should be taken when handling 4-Hydroxy-2,5-dimethylhexan-3-one (CAS: 815-77-0)?

When handling 4-Hydroxy-2,5-dimethylhexan-3-one (CAS: 815-77-0), it is important to wear appropriate personal protective equipment (PPE) such as gloves, protective goggles, and a laboratory coat. The compound should be handled in a well-ventilated area or a fume hood to avoid inhalation of vapors. In case of a spill, immediately clean up using appropriate absorbent materials and dispose of the waste according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed safety information.