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Home > Encyclopedia > 4-Methyl-1-phenyl-2-pentanone

4-Methyl-1-phenyl-2-pentanone

4-Methyl-1-phenyl-2-pentanone structure

4-Methyl-1-phenyl-2-pentanone 

structure
  • CAS No:

    5349-62-2

  • Formula:

    C12H16O

  • Chemical Name:

    4-Methyl-1-phenyl-2-pentanone

  • Synonyms:

    2-Pentanone,4-methyl-1-phenyl-;4-Methyl-1-phenyl-2-pentanone;Benzyl isobutyl ketone;Isobutyl benzyl ketone;NSC 1268

Description

4-Methyl-1-phenyl-2-pentanone is an endogenous metabolite.


colourless oily liquid with a sweet, woody, spicy, burnt sugar odour


4-Methyl-1-phenyl-2-pentanone is a member of benzenes.

4-Methyl-1-phenyl-2-pentanone Basic Attributes

176.25

176.25

226-316-0

2Z1A62342T

1268

DTXSID1063805

2914399090

Characteristics

17.1

2.7

colourless oily liquid with a sweet, woody, spicy, burnt sugar odour

0.969 g/cm3 @ Temp: 40 °C

250.5 °C @ Press: 760 Torr

221 °F

1.498

insoluble in water, soluble in organic solvents, oils

Safety Information

NONH for all modes of transport

3

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

H226

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1373 companies from 2 notifications to the ECHA C&L Inventory.

4-Methyl-1-phenyl-2-pentanone Use and Manufacturing

Methods of Manufacturing

General procedure: A 25mL sealed tube was charged with aromatic ketones 1(0.2 mmol, 2.0 equiv), diphenylacetylene 2a (0.1 mmol, 1.0 equiv), [RuCl2(p-cymene)]2 (0.015 mmol, 15 molpercent), KOAc (0.2 mmol, 2.0equiv), Na2CO3 (0.2 mmol, 2.0 equiv) and PhMe (0.5 mL). The vialwas evacuated and filled with N2 atmosphere, and stirred at 100 Cfor 24 h. After being cooled to room temperature, the mixture wasevaporated under reduced pressure. The residue was purified byflash column chromatography on silica gel, eluting with petroleumether to afford the desired products 4.Diphenylacetylene (18 mg, 0.1 mmol) was added to a 25 mL sealed tube with magnetite, corresponding to the aromatic ketone(0.2 mmol), catalyst [RuCl 2 (p-cymene)] 2 (9 mg, 15percent mol), 0.5 mL toluene, followed by the addition of dry sodium carbonate(21 mg, 0.2 mmol) and potassium acetate (19 mg, 0.2 mmol), purged nitrogen three times, reacted at 100°C for 24 hours, and then passed through a column Chromatographic separation (eluent: petroleum ether) gave the target compound. Characterized as follows.3-Isobutyl-1, 2-diphenylnaphthalene: Yield: 35percent

Uses

Flavoring.

2-Pentanone, 4-methyl-1-phenyl-: ACTIVE

Food additives -> Flavoring Agents

Flavoring Agents

Computed Properties

Molecular Weight:176.25
XLogP3:2.7
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:176.120115130
Monoisotopic Mass:176.120115130
Topological Polar Surface Area:17.1
Heavy Atom Count:13
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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