ChemicalBook CAS DataBase List 579-07-7

579-07-7

Name	1-Phenyl-1,2-propanedione
CAS	579-07-7
EINECS(EC#)	209-435-2
Molecular Formula	C9H8O2
MDL Number	MFCD00008755
Molecular Weight	148.16
MOL File	579-07-7.mol

Synonyms

1-PHENYL-1,2-PROPANEDIONE ACETYLBENZOYL FEMA 3226 1-phenyl-2-propanedione 1-phenyl-propane-1,2-dione 2-Propanedione,1-phenyl-1 3-Phenyl-2,3-propanedione Benzoyl methyl ketone Benzoylacetyl Methyl phenyl diketone Methylphenylglyoxal Phenylmethyldiketone Pyruvophenone 1-PHENYL-1 2-PROPANEDIONE 98+% Phenyl-1,2-propanedione 1,2-Propanedione, 1-phenyl- 1-Phenyl-1,2-propaned 1-PHENYL-1,2-PROPANEDIONE 98% Phenyl-1,2-propanedione, 1- Acetyl Benzoyl, (3-Phenyl-2,3 Propanedione)

Chemical Properties

Appearance	clear yellow liquid
Melting point	<20 °C
Boiling point	103-105 °C/14 mmHg (lit.)
density	1.101 g/mL at 25 °C(lit.)
FEMA	3226
refractive index	n20/D 1.532(lit.)
Fp	184 °F
storage temp.	Inert atmosphere,Room Temperature
solubility	Chloroform (Soluble), Hexane (Slightly), Methanol (Slightly)
form	Liquid
color	Clear yellow
Odor	at 10.00 % in propylene glycol. plastic buttery honey
biological source	synthetic
Odor Type	plastic
JECFA Number	833
Major Application	flavors and fragrances
InChI	1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey	BVQVLAIMHVDZEL-UHFFFAOYSA-N
SMILES	CC(=O)C(=O)c1ccccc1
LogP	0.82
CAS DataBase Reference	579-07-7(CAS DataBase Reference)
NIST Chemistry Reference	1,2-Propanedione, 1-phenyl-(579-07-7)
EPA Substance Registry System	579-07-7(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302-H315-H319-H335
Precautionary statements	P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Hazard Codes	Xn,Xi
Risk Statements	R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . less more
RIDADR	1224
WGK Germany	3
TSCA	TSCA listed
HazardClass	3
PackingGroup	II
HS Code	29143990
Storage Class	10 - Combustible liquids
Hazard Classifications	Acute Tox. 4 Oral Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Hazard Information

Chemical Properties

1-Phenyl-1,2-propanedione has a pungent, plastic odor.

Chemical Properties

clear yellow liquid

Occurrence

Reported found as a constituent in coffee, baked potato and butter.

Uses

Pyruvophenone was used in the synthesis of opioid receptor agonists for gastrointestinal disorders. The enantioselective hydrogenation of Pyruvophenone over Pt colloids was also studied.

Definition

ChEBI: An alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee.

Aroma threshold values

Aroma characteristics at 1.0%: creamy, buttery, fatty, slightly vanillalike, slightly walnut nutty, almond and marzipanlike with a woody styraxlike nuance, and having a slightly sour yeasty and fermented nuance.

Taste threshold values

Taste characteristics at 5 ppm: cultured creamy, dairylike and slightly astringent with a slight spicy caraway/ cumin nuance.

Synthesis Reference(s)

The Journal of Organic Chemistry, 36, p. 3553, 1971 DOI: 10.1021/jo00822a019

General Description

1-Phenyl-1,2-propanedione is a volatile flavor compound found in khat leaves and cambará honey.

Synthesis

By oxidation of propiophenone or benzyl methyl ketone with selenium dioxide; by the acid hydrolysis of oximonopropiophenone or other synthetic routes.

storage

Store at -20°C

Material Safety Data Sheet(MSDS)

Spectrum Detail

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