CAS 579-07-7 1-Phenyl-1,2-propanedione (HCID 11363)

概要

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.

名称と識別子

優先名称: 1-Phenyl-1,2-propanedione
IUPAC: 1-phenylpropane-1,2-dione
現地名: 1-フェニル-1,2-プロパンジオン
英語名: 1-Phenyl-1,2-propanedione
分子式: C9H8O2
分子量: 148.16

名称と別名

1-PHENYL-1,2-PROPANEDIONE1-Phenylpropane-1,2-dione579-07-7AcetylbenzoylAcetyl benzoylBenzoylacetylPyruvophenone1,2-Propanedione, 1-phenyl-MethylphenylglyoxalBenzoyl methyl ketonePhenylmethyldiketoneMethyl phenyl diketone

名称をさらに表示

1-フェニル-1,2-プロパンジオンメチルフェニルジケトンベンゾイルメチルケトンアセチルベンゾイル1-フェニルプロパン-1,2-ジオン1‐フェニル‐1,2‐プロパンジオンFEMA 32261-Phenyl-12-propanedione-1,2-propanedione2-Oxopropiophenone

3-Phenyl-2,3-propanedioneMethyl phenyl glyoxalPhenyl methyl diketoneFEMA No. 3226ZB5XA3GD0IDTXSID3060372NSC-7643CHEBI:63552

データベース識別子

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

物性

構造計算による物性

XLogP: 1.7
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 166

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesSchoenflies notation

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density · 2 件

1.096-1.116

1.007 @ 20°C/4°C

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

2.6 mg/mL at 20 °C

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

物理化学的性質

融点: 20 °C · <20 °C
沸点: 103 · 103-105 °C/14 mmHg (lit.)
比重(密度): 1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.532(lit.)
FEMA: 3226 · 3226 | 1-PHENYL-1,2-PROPANEDIONE
闪点: 184 °F · 184 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（可溶）、ヘキサン（微量）、メタノール（微量）
外見: 液体
色: クリアイエロー
臭い (Odor): 10 %。プラスチックバター蜂蜜 · プロピレングリコール中10.00%。プラスチックバター蜂蜜
においのタイプ: プラスチック
由来生物: synthetic
JECFA Number: 833 · 833
主な用途: フレーバーそして香料
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 · 0.82
CAS データベース: 579 · 579-07-7(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,2-Propanedione, 1-phenyl-(579-07-7)
EPAの化学物質情報: 1 · 1,2-Propanedione, 1-phenyl- (579-07-7)

化学的性質

化学的特性1-Phenyl-1,2-propanedione has a pungent, plastic odor.

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 1224
hs_code: 29143990
risk_code: 22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 5 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

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

応用分野 · 3 件

天然物の起源Reported found as a constituent in coffee, baked potato and butter.

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

一般的な説明1-Phenyl-1,2-propanedione is a volatile flavor compound found in khat leaves and cambará honey.

上流・下流製品情報

上流原料

1-フェニル-1,2-プロパンジオン=1-オキシム 2-Propanone, 1-diazo-1-phenyl-2-ヒドロキシ-1-フェニル-1-プロパノン (1-エトキシエテニル)トリブチルスタンナン

下流製品

1-フェニル-2-プロパノール 1-フェニルプロパン-1,2-ジオール ETHYL 5-BENZOYL-2-(4-CHLOROANILINO)-1H-PYRROLE-3-CARBOXYLATE

サプライヤー100 社

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]

補足説明

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

化合物ノート

読み込み中…

1-フェニル-1,2-プロパンジオン

基本情報

概要