CAS 122-63-4 Benzyl propionate (HCID 31219)

部分構造検索類似構造を探す

基本情報

CAS: 122-63-4
標準SMILES: CCC(=O)OCc1ccccc1
InChIKey: VHOMAPWVLKRQAZ-UHFFFAOYSA-N
分子式: C10H12O2
平均分子量: 164.2 g/mol
単同位体質量: 164.08372962

概要

Benzyl propionate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称: Benzyl propionate
IUPAC: benzyl propanoate
現地名: プロピオン酸ベンジル
英語名: Benzyl propionate
分子式: C10H12O2
分子量: 164.2

名称と別名

BENZYL PROPIONATEBenzyl propanoatePropanoic acid, phenylmethyl esterPropionic acid, benzyl esterPhenylmethyl propanoatePhenylmethyl propionateBenzyl propionate (natrual)FEMA No. 2150Benzyl n-propionateNSC 46100DTXSID4044791UNII-307DN1208L

名称をさらに表示

プロピオン酸ベンジルプロパン酸フェニルメチルベンジル=プロピオナートプロパン酸ベンジルベンジルプロピオネ-トbenzyl proprionateBenzyl propioteBenzylpropionatBENZYL PROPINATEbenzyl propanonateBenzyl Propiontate

FEMA 2150enzyl n-propionateEINECS 204-559-3307DN1208LAI3-02952NSC-46100BENZYL PROPIONATE [FCC]BENZYL PROPIONATE [FHFI]

データベース識別子

CAS: 122-63-4
PubChem CID: 31219
DTXSID: DTXSID4044791
ChEMBL: CHEMBL3185609
ChEBI: CHEBI:180401

物性

構造計算による物性

XLogP: 2.4
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: 4
重原子数: 12
形式電荷: 0
複雑度: 137

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Benzyl propionate) -> IFRA transparency List

LogP2.570

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.028-1.033

Flavoring AgentsEU Flavoring substances

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (1740 of 1740) of all reports.

Not Classified

Aggregated GHS information provided per 1740 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 5 件

Chemical: Propanoic acid, phenylmethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Propanoic acid, phenylmethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, phenylmethyl 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: 07-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16795

Propanoic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Propanoic acid, phenylmethyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 2
tsca: TSCA listed
rtecs: UA2537603
毒性: LD50 orally in Rabbit: 3300 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code: 2915 50 00
化審法: (3)-1020
消防法: 危-4-3-III
safety_code: 24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

U.S. Production2023: 7,000,000 - <8,500,000 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 14 consumer products that contain Benzyl Propionate in the following categories is provided:

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

All Other Chemical Product and Preparation Manufacturing

Propanoic acid, phenylmethyl ester: ACTIVE

応用分野 · 3 件

用途香料・香辛料

天然物の起源Reported found in strawberry and melon.

使用Benzyl Propionate is a flavoring agent which is liquid, colorless and has a sweet, fruity odor. it is soluble in most fixed oils and alcohol, slightly soluble in propylene glycol, and insoluble in glycerin.