Benzyl acetone (HCID 17355)

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 Å²
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 · 2 件

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
臭い (Odor): 100 %で。フローラルバルサム · 100.00%で。フローラルバルサム
においのタイプ: 花柄
水溶解度: 実質的に不溶
BRN: 1907123 · 1907123
化粧品成分の機能: 香料
InChI: 1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey: AKGGYBADQZYZPD-UHFFFAOYSA-N
SMILES: CC(=O)CCc1ccccc1
LogP: 2 at · 2 at 25℃
CAS データベース: 2550 · 2550-26-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Phenyl-2-butanone(2550-26-7)
EPAの化学物質情報: 2 · 2-Butanone, 4-phenyl- (2550-26-7)

化学的性質

化学的特性has been identified as a volatile component of cocoa. Benzylacetone is a sweet-floral-smelling liquid, which can be prepared by selective hydrogenation of benzylidene acetone (from benzaldehyde and acetone). It is used in soap perfumes.

安全と法規制

GHS分類

GHS Classification · 3 件

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 · 5 件

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
risk_code: 38
化審法: (3)-4474
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 37-24/25
ストレージクラス: 10 - Combustible liquids

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 · 2 件

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

(1E,3S)-1-フェニル-1-ブテン-3-オール (E)-1-フェニル-1-ブテン-3-オン 4-フェニル-2-ブタノールベンズアルデヒドアセトン塩化ベンジル

下流製品

(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one Labetalol Hydrochloride Impurity 19（(R,S)-Labetalol Hydrochloride）

サプライヤー50 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]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

ベンジルアセトン

基本情報

概要