基本情報
- CAS
102-20-5- 標準SMILES
O=C(Cc1ccccc1)OCCc1ccccc1- InChIKey
ZOZIRNMDEZKZHM-UHFFFAOYSA-N- 分子式
- C16H16O2
- 平均分子量
- 240.3 g/mol
- 単同位体質量
- 240.11502975
概要
Phenethyl phenylacetate is a member of benzenes.
名称と識別子
- 優先名称
- Phenethyl phenylacetate
- IUPAC
- 2-phenylethyl 2-phenylacetate
- 現地名
- フェニル酢酸 2-フェニルエチル
- 英語名
- Phenethyl phenylacetate
- 分子式
- C16H16O2
- 分子量
- 240.3
名称と別名
Phenethyl phenylacetate2-Phenylethyl phenylacetateBenzeneacetic acid, 2-phenylethyl ester2-phenylethyl 2-phenylacetatePhenylethyl phenylacetatePhenylacetic acid, phenethyl esterACETIC ACID, PHENYL-, PHENETHYL ESTERBenzylcarbinyl alpha-toluatePhenethyl alpha-toluateBenzylcarbinyl phenylacetate2-Phenylethyl alpha-toluate2-Phenylethyl benzeneacetate
名称をさらに表示
フェニル酢酸 2-フェニルエチルベンゼン酢酸2-フェニルエチルベンジルカルビニルα-トルアートフェニル酢酸フェネチルベンゼン酢酸フェネチルフェニル酢酸2-フェニルエチルフェネチルフェニルアセテートフェニル酢酸フェニルエチルPHENYL ETHYL PHENYL ACETATEphenethylFEMA 2866Phenethyl 2-phenylacetatePhenyl Ethyl PhenylBenzylcarbinyl a-toluateAI3-00817AI3 00817 AI300817Phenethylphenylacetatphenethylalpha-toluate
FEMA No. 2866NSC 6676AI3-20106.beta.-Phenylethyl phenylacetateDTXSID0044494Phenethyl .alpha.-toluateEINECS 203-013-1UNII-5J5OJ7GH15
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 26.3 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
- 6
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 237
実験および物理化学的性質
FragrancesFragrance Ingredient (Phenethyl phenylacetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.079-1.082
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 4 mL 90% ethanol (in ethanol)
Boiling Point
324.00 to 325.00 °C. @ 760.00 mm Hg
325 °C
Melting Point28 °C
Refractive Index1.545-1.551
Physical Description
Liquid
Solid
Colourless to slighty yellow liquid or crystalline mass; rose-hyacinth type odour
物理化学的性質
- 融点
- 28 °C · 28 °C(lit.)
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 1.1% (21 of 1880) of reports.
H411 (96.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1880 reports by companies from 7 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzeneacetic acid, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 2-phenylethyl ester 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: 12-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12827
Phenylethyl phenylacetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (96.8%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AJ3255000
- 毒性
- LD50 orl-rat: 15 g/kg FCTXAV 2,327,64
- hs_code
- 29163990
- risk_code
- 36/38
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
U.S. Production2023: 20,983 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 17 consumer products that contain Phenethyl Phenylacetate in the following categories is provided:
Use Classification
Fragrance Ingredients
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 Information
All Other Chemical Product and Preparation Manufacturing
Benzeneacetic acid, 2-phenylethyl ester: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature.
使用Phenethyl Phenylacetate is a flavoring agent that is a colorless or pale yellow liquid, with an odor resembling roses and hyacinth, which becomes solid at
調製方法
製造方法By esterification of phenylacetic acid with phenethyl alcohol in the presence of H2SO4; also by direct esterification in the presence of gaseous HCl.
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