基本情報
- CAS
102-19-2- 標準SMILES
CC(C)CCOC(=O)Cc1ccccc1- InChIKey
QWBQBUWZZBUFHN-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
3-Methylbutyl phenylacetate is a member of benzenes.
名称と識別子
- 優先名称
- Isoamyl phenylacetate
- IUPAC
- 3-methylbutyl 2-phenylacetate
- 現地名
- フェニル酢酸イソアミル
- 英語名
- Isopentyl phenylacetate
- 分子式
- C13H18O2
- 分子量
- 206.28
名称と別名
Isoamyl phenylacetate102-19-2Isopentyl phenylacetateBenzeneacetic acid, 3-methylbutyl ester3-Methylbutyl phenylacetate3-methylbutyl 2-phenylacetateIsoamyl alpha-toluateFEMA No. 2081isoamyl phenyl acetateNSC 60582UNII-E5RHQ50DDCE5RHQ50DDC
名称をさらに表示
フェニル酢酸イソアミルフェニル酢酸(3-メチルブチル)フェニル酢酸イソペンチルフェニル酢酸3-メチルブチルイソアミルフェニルアセテート3-メチルブチル 2-フェニルアセタートisopentylAMYL PHENYL ACETATEMETHYL BUTYL PHENYL ACETATEPHENYLACETIC ACID ISOAMYL ESTERISOAMYL-PHENYLACETATIsopentylphenylacetat
EINECS 203-012-6BRN 1951778iso-Amyl phenylacetateAI3-36555NSC-60582DTXSID2044501FEMA 2081ISOAMYL PHENYLACETATE [FHFI]
データベース識別子
- CAS
102-19-2- PubChem CID
- 7600
- DTXSID
DTXSID2044501
物性
構造計算による物性
- XLogP
- 3.6
- 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
- 15
- 形式電荷
- 0
- 複雑度
- 181
実験および物理化学的性質
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Isoamyl phenylacetate) -> IFRA transparency List
LogP3.870
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.981
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 1 mL 95% ethanol (in ethanol)
Boiling Point
268.00 °C. @ 760.00 mm Hg
268 °C
Refractive Index1.483-1.490
Physical Description
Liquid
Colourless liquid; sweet musky animal odour with fruity balsamic undertone reminiscent of fresh cocoa beans
物理化学的性質
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 97.1% (1598 of 1646) of all reports.
Not Classified
Aggregated GHS information provided per 1646 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzeneacetic acid, 3-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 3-methylbutyl 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: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17466
Benzeneacetic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AJ2945000
- hs_code
- 2915.90.2000
- risk_code
- 38
- 化審法
- (3)-1730
- 消防法
- 危-4-3-III
- hazard_code
- Xi
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
U.S. Production2021: 162 lb
Consumer UsesFragrance
Household ProductsInformation on 4 consumer products that contain Isopentyl phenylacetateââ¬Â¨ in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, 3-methylbutyl ester: ACTIVE
応用分野
用途香料・香辛料
説明Isoamyl phenylacetate has a sweet, pleasant odor reminiscent of cocoa with a slight birch-tar undertone. May be prepared by esterification of phenylacetic acid with isoamyl alcohol in the presence of concentrated sulfuric acid; by heating benzyl nitrile and isoamyl alcohol in the presence of excess concentrated H2S04.
天然物の起源Reported found in peppermint oil.
使用Used in Carnation and other perfume compositions for its sweetness, fruity, almost rosy notes, delicate floralness and good performance in talcum and other functional products. Finds extensive use in flavor compositions for imitation Butter, Chocolate, Cocoa, Honey, Licorice, Peach, etc. With traces of Castoreum, il introduces interesting effects in Cocoa, and Anethole gives naturalness to Licorice flavoring. Due to its high boiling point, it performs excellently in baked goods.
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