1-フェニル-1,3-ブタンジオン

Benzoylacetone

HCID 7166CAS 93-91-4
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(=O)CC(=O)c1ccccc1
InChIKey
CVBUKMMMRLOKQR-UHFFFAOYSA-N
分子式
C10H10O2
平均分子量
162.18 g/mol
単同位体質量
162.06807956

名称と識別子

優先名称
Benzoylacetone
IUPAC
1-phenylbutane-1,3-dione
現地名
1-フェニル-1,3-ブタンジオン
英語名
Benzoylacetone
分子式
C10H10O2
分子量
162.19

名称と別名

Benzoylacetone93-91-41,3-Butanedione, 1-phenyl-Acetoacetophenone1-Benzoyl-2-propanoneAcetylbenzoylmethane2-Propanone, benzoyl-2-Acetylacetophenonealpha-AcetylacetophenoneI3RUV8U115RefChem:1187881-Phenylbutane-1,3-dione
名称をさらに表示
1-フェニル-1,3-ブタンジオンベンゾイルアセチルメタンベンゾイルアセトンα-アセチルアセトフェノン1-ベンゾイル-2-プロパノン4-フェニル-2,4-ブタンジオンメチルフェナシルケトンβ-オキソブチロフェノン1-フェニルブタン-1,3-ジオン1-ベンゾイルアセトン1‐フェニル‐1,3‐ブタンジオン1‐ベンゾイルアセトンAURORA 9175A-ACETYLHYPNONE-1,3-butanedioneBenzoylpropanone
1-PHENYL-1,3-BUTANEDIONE1-Benzoylacetonebenzoyl acetoneBenzoyl-acetonMFCD000087861-phenyl-butane-1,3-dione.alpha.-AcetylacetophenoneNSC 4015

データベース識別子

CAS
93-91-4
PubChem CID
7166
DTXSID
DTXSID3021803
ChEMBL
CHEMBL3186793
UNII
I3RUV8U115
EC Number
202-286-4
Nikkaji
J4.688D

物性

構造計算による物性

XLogP
1.6
極性表面積
34.1 Ų
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
3
重原子数
12

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesBoiling point
Physical DescriptionYellow crystalline powder; [Acros Organics MSDS]

物理化学的性質

融点
54 · 54-56 °C(lit.)
沸点
260 · 260-262°C
比重(密度)
1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
屈折率
1.5678 · 1.5678 (estimate)
闪点
260 · 260-262°C
貯蔵温度
30 °C · Store below +30°C.
化学的性質 · 1 件

化学的特性Benzoylacetone is a yellowish crystalline flakes or White prismatic crystals and has balsamic odor type of medium strength. M.P: 61℃. B.P: 261℃. Sp.Gr. (liquid) = 1.09. Soluble in hot water, soluble in cold alcohol and oils. Faint, but very tenacious balsamic-sweet, Vanilla-1ike odor of "oriental" fragrance type. Benzoyl acetone is widely used in cosmetic industry, as a flavour and fragrance agent.Benzoylacetone is formed together with acetophenon and benzoic acid when benzoylacetic acid is boiled with water. It is also a product of the action of sodium ethylate on a mixture of acetone and ethyl benzoate.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

Warning

H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,3-Butanedione, 1-phenyl-

1,3-Butanedione, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral lethal-dose (rat) >500 mg/kg; [RTECS] May cause irritation; [Acros Organics MSDS] See Acetophenone.
Hazard Classes and CategoriesSkin Irrit. 2 (60%)

安全データ

wgk
3
tsca
TSCA listed
rtecs
EK3540200
毒性
LD orl-rat: >500 mg/kg NCNSA6 5,28,53
hs_code
29143900
化審法
(3)-3494

化学と産業

用途と製造

General Manufacturing Information1,3-Butanedione, 1-phenyl-: ACTIVE
応用分野 · 2 件

用途有機合成原料、香料材料。

使用Benzoylacetone has been used as a 1,3-dicarbonyl compound model for studying keto-enol equilibria in aqueous acid and micellar solutions. Additionally, it has been studied using gas-phase electron diffraction and quantum chemistry. It is used as pharmaceutical intermediates.

調製方法

純化方法Crystallise benzoylacetone from Et2O or MeOH and dry it under vacuum at 40o. [Beilstein 7 IV 2151.]

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
重庆欣博曜生物科技有限公司19122915778 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

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