ベンジルアセトン
Benzyl acetone
基本情報
- CAS
2550-26-7- 標準SMILES
CC(=O)CCc1ccccc1- InChIKey
AKGGYBADQZYZPD-UHFFFAOYSA-N- 分子式
- C10H12O
- 平均分子量
- 148.2 g/mol
- 単同位体質量
- 148.088815
概要
4-phenylbutan-2-one is a ketone.
名称と識別子
- 優先名称
- Benzyl acetone
- IUPAC
- 4-phenylbutan-2-one
- 現地名
- ベンジルアセトン
- 英語名
- Benzylacetone
- 分子式
- C10H12O
- 分子量
- 148.2
名称と別名
Benzyl acetoneRefChem:118924BENZYLACETONE4-Phenylbutan-2-one2550-26-74-Phenyl-2-butanone4-Penylbutan-2-one2-Butanone, 4-phenyl-1-Phenyl-3-butanoneMethyl phenethyl ketonePhenethyl methyl ketoneMethyl 2-phenylethyl ketone
名称をさらに表示
ベンジルアセトン2-フェニルエチルメチルケトン1-ベンジルアセトンメチルフェネチルケトン4-フェニルブタン-2-オンフェネチルメチルケトン(3-オキソブチル)ベンゼン1-フェニル-3-ブタノン4-フェニル-2-ブタノンメチル-2-フェニルエチルケトンメチル2-フェニルエチルケトン4‐フェニル‐2‐ブタノンBenzylaceton4-phenylbutanone4-phenyl-2-butanon4-methyl benzyl acetone
4-Phenyl-butan-2-oneMethyl phenylethyl ketoneMFCD00008790NSC 8132-Phenylethyl methyl ketoneNSC 44829DTXSID6033241UZM5QH16YW
データベース識別子
- CAS
2550-26-7- PubChem CID
- 17355
- DTXSID
DTXSID6033241- ChEMBL
CHEMBL1490851- ChEBI
CHEBI:195507- UNII
- UZM5QH16YW
- EC Number
- 219-847-4
- Nikkaji
- J31.102B
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 3
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 123
実験および物理化学的性質
Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Benzyl acetone) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physical Description
Dry Powder; Liquid; Liquid
Clear colorless liquid; [Aldrich MSDS]
物理化学的性質
- 融点
- -13 °C · -13°C
- 沸点
- 235 °C · 235 °C(lit.)
- 比重(密度)
- 0.989 g/mL · 0.989 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.0386 hPa · 0.0386 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.512(lit.)
- 闪点
- 209 °F · 209 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム、メタノール
- 外見
- 液体
- 色
- 無色透明～淡黄色
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 97% (1571 of 1619) of all reports.
Not Classified
Aggregated GHS information provided per 1619 reports by companies from 6 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2-Butanone, 4-phenyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Butanone, 4-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 4-phenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12477
Benzylacetone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA severe skin irritant; [RTECS] Can cause severe irritation or burns to skin; [Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- EL9600000
- 毒性
- LD50 orally in Rabbit: 3200 mg/kg
- hs_code
- 29143900
化学と産業
用途と製造
U.S. Production2023: 550,000 - <1,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 10 consumer products that contain Benzyl Acetone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
2-Butanone, 4-phenyl-: ACTIVE
応用分野
使用4-Phenyl-2-butanone is an attractant compound found in the flower Nicotiana attenuata. It is also used in the preparation of 4-oxocyclohexanecarbaldehyde derivatives.
一般的な説明4-Phenyl-2-butanone, a volatile aromatic ketone, is a fragrance compound present as a ubiquitous attractant in flowers.
調製方法
製造方法Benzyl acetone is prepared by Claisen condensation of Benzaldehyde and Acetone, followed by hydrogenation of the formed Benzylidene acetone.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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