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

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기본 정보

CAS: 122-63-4
표준 SMILES: CCC(=O)OCc1ccccc1
InChIKey: VHOMAPWVLKRQAZ-UHFFFAOYSA-N
분자식: C10H12O2
평균 분자량: 164.2 g/mol
단동위원소 질량: 164.08372962

개요

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

이름 및 식별자

우선 이름: Benzyl propionate
IUPAC: benzyl propanoate
현지명: 프로피온산 벤질
영어명: Benzyl propionate
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

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

이름 더 보기

프로피온산벤질벤질에스테르벤질프로피온산벤질프로피온산프로피온산 벤질benzyl proprionateBenzyl propioteBenzylpropionatBENZYL PROPINATEbenzyl propanonateBenzyl Propiontate

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 137

실험 및 물리화학적 성질

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

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 5건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: UA2537603
독성: LD50 orally in Rabbit: 3300 mg/kg LD50 dermal Rabbit > 5000 mg/kg
HS 번호: 2915 50 00
safety_code: 24/25
기존화학 물질: KE-02823
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

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 · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2건

All Other Chemical Product and Preparation Manufacturing

Propanoic acid, phenylmethyl ester: ACTIVE

응용 분야

출처Reported found in strawberry and melon.

용도Benzyl 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.