基本情報
- CAS
94-47-3- 標準SMILES
O=C(OCCc1ccccc1)c1ccccc1- InChIKey
OSORMYZMWHVFOZ-UHFFFAOYSA-N- 分子式
- C15H14O2
- 平均分子量
- 226.27 g/mol
- 単同位体質量
- 226.09937969
名称と識別子
- 優先名称
- Phenethyl Benzoate
- IUPAC
- 2-phenylethyl benzoate
- 現地名
- 安息香酸[2-フェニルエチル]
- 英語名
- FEMA 2860
- 分子式
- C15H14O2
- 分子量
- 226.27
名称と別名
Phenethyl benzoate2-Phenylethyl benzoate94-47-3Phenylethyl benzoateBenzoic acid, 2-phenylethyl esterBenzylcarbinyl benzoatePhenethylbenzoatePhenethyl alcohol, benzoateBENZOIC ACID, PHENETHYL ESTERBenzyl carbinyl benzoateFEMA No. 2860.beta.-Phenethyl benzoate
名称をさらに表示
安息香酸2-フェニルエチル安息香酸フェネチル安息香酸[2-フェニルエチル]フェネチルベンゾエ-ト2-フェニルエチル ベンゾアート安息香酸(2-フェニルエチル)FEMA 2860202-284-3PhenethylbenzoatPHENYLETHYLBENZOATFEMA 2860 USP/EP/BP2-Phenethyl benzoate2-phenylethylbenzoate
.beta.-Phenylethyl benzoate2-Fenylethylester kyseliny benzooveDTXSID9047590phenylethylbenzoateEINECS 202-336-5NSC 24096BRN 2052132benzoic acid 2-phenylethyl ester
データベース識別子
- CAS
94-47-3- PubChem CID
- 7194
- DTXSID
DTXSID9047590- ChEMBL
CHEMBL2252208- ChEBI
CHEBI:156233- UNII
- 0C143929GK
- EC Number
- 202-336-5
- Nikkaji
- J16.833E
物性
構造計算による物性
- XLogP
- 4
- 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
- 5
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 225
実験および物理化学的性質
LogP4.01
Boiling Point189.00 °C. @ 12.00 mm Hg
Kovats Retention Index
1848；1829；1815；1828；1818；1796；1809；1825；1825；1836；1849；1863；1823；1841；1831.8；1841；1825
1858.9；1860；1859；1841；1858；1844；1841；1854；1859；1841
2654；2668；2621；2652；2652；2682
物理化学的性質
- 沸点
- 182 °C12 · 182 °C12 mm Hg(lit.)
- 比重(密度)
- 1.093 g/mL · 1.093 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.015 Pa · 0.015Pa at 25℃
- 屈折率
- 20 · n20/D 1.56(lit.)
- FEMA
- 2860 · 2860 | PHENETHYL BENZOATE
- 闪点
- 230 °F · >230 °F
- 溶解性
- Insoluble in water, soluble in alcohol and oils.
- 外見
- 液体
- 色
- 無色透明
- 臭い (Odor)
- 100 %で。ソフトローズバルサム · 100.00%で。ソフトローズバルサム ハニーフローラル
- においのタイプ
- 花柄
- 由来生物
- synthetic
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 82.7% (124 of 150) of all reports.
H411 (17.3%): 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 150 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 124 of 150 reports by companies.；There is 1 notification provided by 26 of 150 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 13-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19730
Benzoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Benzoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (17.3%)
法規制情報
Regulatory Information
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Household ProductsInformation on 1 consumer products that contain Phenethyl Benzoate in the following categories is provided:；• Personal Care
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzoic acid, 2-phenylethyl ester: ACTIVE
応用分野
天然物の起源Reported found in the essential oil from flowers of rose and orange, in bilberry, cinnamon leaf, cassia leaf, malay apple and sea buckthorn.
使用Phenethyl Benzoate is a building block used in the synthetic preparation of esters using Bi(OTf)3 catalyzed acylation of alcohols with acid anhydrides.
調製方法
製造方法From phenethyl alcohol and benzoyl chloride in the presence of NaOH; from phenylethyl alcohol and methylbenzoate; by esterification of phenylethyl acohol with benzoic acid.
上流・下流製品情報
上流原料
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