1-Phenylpropan-1,2-dion

1-Phenyl-1,2-propanedione

HCID 11363
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Grundinformationen

CAS
579-07-7
Standard-SMILES
CC(=O)C(=O)c1ccccc1
InChIKey
BVQVLAIMHVDZEL-UHFFFAOYSA-N
Summenformel
C9H8O2
Durchschnittliche Molmasse
148,16 g/mol
Monoisotopische Masse
148,0524295

Überblick

1-phenyl-1,2-propanedione is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.

Namen und Bezeichner

Bevorzugter Name
1-Phenyl-1,2-propanedione
IUPAC
1-phenylpropane-1,2-dione
Lokaler Name
1-Phenylpropan-1,2-dion
Englischer Name
1-Phenyl-1,2-propanedione
Summenformel
C9H8O2
Molmasse
148.16

Namen und Synonyme

1-PHENYL-1,2-PROPANEDIONE1-Phenylpropane-1,2-dione579-07-7AcetylbenzoylAcetyl benzoylBenzoylacetylPyruvophenone1,2-Propanedione, 1-phenyl-MethylphenylglyoxalBenzoyl methyl ketonePhenylmethyldiketoneMethyl phenyl diketone
Weitere Namen anzeigen
FEMA 32261-Phenyl-12-propanedione-1,2-propanedione2-Oxopropiophenone
3-Phenyl-2,3-propanedioneMethyl phenyl glyoxalPhenyl methyl diketoneFEMA No. 3226ZB5XA3GD0IDTXSID3060372NSC-7643CHEBI:63552

Datenbank-Bezeichner

CAS
579-07-7
PubChem CID
11363
DTXSID
DTXSID3060372
ChEMBL
CHEMBL192258
ChEBI
CHEBI:63552
UNII
ZB5XA3GD0I
EC Number
209-435-2
Nikkaji
J95.015G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,7
Polarare Oberfläche (TPSA)
34,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesSchoenflies notation
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 Einträge

1.096-1.116

1.007 @ 20°C/4°C

Flavoring AgentsEU Flavoring substances
Solubility · 3 Einträge

2.6 mg/mL at 20 °C

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Physikochemische Eigenschaften

Schmelzpunkt
20 °C · <20 °C
Siedepunkt
103 · 103-105 °C/14 mmHg (lit.)
Dichte
1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
Brechungsindex
20 · n20/D 1.532(lit.)
FEMA
3226 · 3226 | 1-PHENYL-1,2-PROPANEDIONE
Flammpunkt
184 °F · 184 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 0.8% (11 of 1445) of reports.

Danger

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1445 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1,2-Propanedione, 1-phenyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,2-Propanedione, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Acetophenone.
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
1224
hs_code
29143990
risk_code
22-36/37/38
hazard_code
Xn,Xi

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA]
Use Classification · 5 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1,2-Propanedione, 1-phenyl-: ACTIVE

Anwendungen

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

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

Vor- und nachgelagerte Produkte

Anbieter100 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北博杰生物科技有限公司0713-2060728 15629612610
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]

Ergänzende Hinweise

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

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