吉草酸フェネチル

Phenethyl valerate

HCID 81964CAS 13756-20-2

基本情報

標準SMILES: CCCCC(=O)OCCc1ccccc1
InChIKey: PDGPIBIURNPBSE-UHFFFAOYSA-N
分子式: C13H18O2
平均分子量: 206.28 g/mol
単同位体質量: 206.13067982

概要

2-phenylethyl pentanoate is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It is functionally related to a valeric acid and a 2-phenylethanol.

名称と識別子

優先名称: Phenethyl valerate
IUPAC: 2-phenylethyl pentanoate
現地名: 吉草酸フェネチル
英語名: Valeric acid phenylethyl ester
分子式: C13H18O2
分子量: 206.28

名称と別名

Phenethyl valerate2-Phenylethyl pentanoatePentanoic acid, 2-phenylethyl esterPhenylethyl valeratebeta-PHENYLETHYL VALERATEUNII-ZXI2952JETZXI2952JETNSC 404213EINECS 231-246-9NSC-404213valeric acid phenethyl esterAI3-02945

名称をさらに表示

吉草酸フェネチルペンタン酸2-フェニルエチルフェネチルバレレ-ト2-フェニルエチルペンタノアートペンタン酸フェネチルPHENYLETHYL-VALERATEPhenethyl pentanoate2-Phenethyl valerate2-PHENYLETHYLVALERATEB-PHENYLETHYL VALERATEValeric acid phenylethyl ester

DTXSID9064712CHEBI:87323Valerate phenethyl ester2-Phenethyl valeric acidRefChem:1726772-Phenylethyl pentanoic acidDTXCID4047705231-246-9

データベース識別子

CAS: 13756-20-2、7460-74-4
PubChem CID: 81964
DTXSID: DTXSID9064712
ChEBI: CHEBI:87323
UNII: ZXI2952JET
EC Number: 231-246-9、237-342-7
Nikkaji: J155.066G

物性

構造計算による物性

XLogP: 3.7
極性表面積: 26.3 Å²
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: 7
重原子数: 15
形式電荷: 0
複雑度: 171

実験および物理化学的性質

FragrancesFragrance Ingredient (2-Phenylethyl valerate) -> IFRA transparency List

Flavoring AgentsEU Flavoring substances

Boiling Point268.00 °C. @ 760.00 mm Hg

物理化学的性質

沸点: 268 ℃[at · 268℃[at 101 325 Pa]
比重(密度): 0.98 · 0.98[at 20℃]
蒸気圧: 0.398 Pa · 0.398Pa at 25℃
臭い (Odor): 100 %で。フルーティなバラの葉 · 100.00%で。フルーティなバラの葉
においのタイプ: 花柄
水溶解度: 14.26 mg/L · 14.26mg/L at 25℃
LogP: 4.04 at · 4.04 at 25℃
EPAの化学物質情報: 2 · Pentanoic acid, 2-phenylethyl ester (7460-74-4)

化学的性質

化学的特性Colorless liquid. B.P. 268℃. Sp.Gr. 0.98. Practically insoluble in water, soluble in alcohol and oils.

安全と法規制

GHS分類

GHS ClassificationNot Classified

危険有害性情報

Regulatory Information · 4 件

Chemical: Pentanoic acid, 2-phenylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Cease Manufacture Update: 24-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21108

Pentanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Pentanoic acid, 2-phenylethyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use ClassificationFragrance Ingredients

General Manufacturing InformationPentanoic acid, 2-phenylethyl ester: ACTIVE

応用分野 · 1 件

使用Phenethyl valerate finds use in floral and floralherbaceous fragrance compositions, e.g. Narcisse and Jasmin, and as a modifier for the lower esters in other floral types, including Rose. It is a supporting material in "Tabac" notes with certain types of Oakmoss, Coumarin derivatives or Liatris absolute, iso-Butyl quinoline, etc.

サプライヤー16 社

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

吉良化学21-62165282 · [email protected]

上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]

上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]

補足説明

定義ChEBI: A fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid.