trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one

Basic Information

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CAS Number

92413-47-3

Molecular Formula

C16H28O

Molecular Weight

236.4 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

42.0 to 46.0 deg-C

Boiling Point

327.8°C at 760 mmHg

SMILES

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CCCCC1CCC(CC1)C2CCC(=O)CC2

InChI

InChI=1S/C16H28O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h13-15H,2-12H2,1H3/t13-,14-

InChIKey

LDUYZTOYURUHIX-HDJSIYSDSA-N

LogP

4.742300000000005

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

228

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

trans-4-(trans-4-Butylcyclohexyl)cyclohexylanone
trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one
4-(trans-4-Butylcyclohexyl)cyclohexanone
[1,1'-Bicyclohexyl]-4-one, 4'-butyl-, trans-
PHENIDONE
[1,1'-Bicyclohexyl]-4-one,4'-butyl-,trans
4-(4'-TRANS-BUTYLCYCLOHEXYL)CYCLOHEXANONE (4HHK)
4-(TRANS-4'-N-BUTYLCYCLOHEXYL)-CYCLOHEXANONE
4-butylldicyclohexylanone
4'-Butylbi(cyclohexyl)-4-one
4-(4-butylcyclohexyl)cyclohexan-1-one
PubChem2510
LDUYZTOYURUHIX-UHFFFAOYSA-N
4-(4-butylcyclohexyl) cyclohexanone
5614AC
SBB059462
4-(4-n-butylcyclohexyl)-cyclohexanone
trans-4′-Butyl[1,1′-bicyclohexyl]-4-one (ACI)
trans-[4′-Butyl-1,1′-bicyclohexyl]-4-one
SCHEMBL7782150
MFCD06797514
4'-Butyl-[1,1'-bi(cyclohexan)]-4-one
SCHEMBL6734843
SY055300
4'-Butyl[1,1'-bi(cyclohexane)]-4-one
B4946
92413-47-3
914221-44-6
N10786
AKOS015999148
AKOS015964140

MDL Number

MFCD06797514

FAQ

What are the physical and chemical properties of trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3)?

Trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3) is a clear, colorless liquid with a molecular weight of 224.4 g/mol. It has a low solubility in water but is soluble in common organic solvents like ethanol and acetone. This compound is relatively stable under normal conditions but can undergo ring-opening reactions with strong bases. It is used in various applications requiring specific chemical reactivity.

How is trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3) typically synthesized?

Trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3) can be synthesized via a cyclocondensation reaction of 4-bromobutyryl chloride with 1,1'-bicyclohexyl in the presence of a basic catalyst like sodium hydride. The reaction yields a high purity product with good selectivity and yield. This method ensures the formation of the desired trans isomer.

What industries use trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3)?

Trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3) finds use in the pharmaceutical industry for the synthesis of certain drug intermediates. It is also utilized in the polymer industry for the production of specific polymers and in the sensor industry for its reactivity. Additionally, it is employed in the semiconductor industry as a precursor in organic thin-film transistor manufacturing.

What precautions should be taken when handling trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3)?

When handling trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one (CAS: 92413-47-3), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, a lab coat, and safety goggles. This compound should be stored in a cool, dry place away from heat sources and flammable materials. In the event of a spill, use appropriate absorbent materials and follow standard lab safety procedures. Always refer to the safety data sheet (SDS) for detailed handling and emergency procedures.