이소길초산에틸

Ethyl isovalerate

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기본 정보

CAS: 108-64-5
표준 SMILES: CCOC(=O)CC(C)C
InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N
분자식: C7H14O2
평균 분자량: 130.18 g/mol
단동위원소 질량: 130.09937969

개요

Ethyl isovalerate appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes.

이름 및 식별자

우선 이름: Ethyl isovalerate
IUPAC: ethyl 3-methylbutanoate
현지명: 이소길초산에틸
영어명: Ethyl isovalerate
분자식: C7H14O2
분자량: 130.18

이름 및 동의어

ETHYL ISOVALERATE108-64-5Ethyl 3-methylbutanoateEthyl 3-methylbutyrateEthyl isopentanoateIsovaleric acid, ethyl esterButanoic acid, 3-methyl-, ethyl ester3-Methylbutyric acid ethyl esterEthyl beta-methylbutyrateFEMA No. 2463DTXSID3047057NSC-8869

이름 더 보기

아이소발레르산에틸에틸아이소발레레이트이소길초산에틸에틸아이소발레레이트아이소발레르산 에틸에틸이소발레레이트FEMA 2463Butanoicacid,3-methyl-,ethylesterETHYLISOVALERIANATISOVALERIC ACID ETHYL ESTER3-METHYL BUTYRIC ETHYL ESTEREthylisovalerat

9ZZ5597636DTXCID1027057CHEBI:31571RefChem:138970203-602-33-Methylbutanoic acid ethyl esterEthyl isovalerianateMFCD00009203

데이터베이스 식별자

CAS: 108-64-5
PubChem CID: 7945
DTXSID: DTXSID3047057
ChEMBL: CHEMBL3183097
ChEBI: CHEBI:31571
UNII: 9ZZ5597636
EC Number: 203-602-3
Nikkaji: J1.967D

물성

구조 계산 물성보충 중

XLogP: 1.7
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 86.9

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Ethyl isovalerate) -> IFRA transparency List

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

Density0.862-0.866

Flavoring AgentsEU Flavoring substances

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1810 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 5건

Chemical: Butanoic acid, 3-methyl-, ethyl ester

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, 3-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methyl-, ethyl 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: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/21772

Ethyl isopentanoate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, ethyl ester: Human health tier I assessment

DOT LabelFlammable Liquid

Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

U.S. Production2020: 135 lb

Consumer UsesFragrance

Household ProductsInformation on 3 consumer products that contain Ethyl Isovalerate 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 InformationButanoic acid, 3-methyl-, ethyl ester: ACTIVE

응용 분야 · 3건

출처Reported found in pineapple, orange juice and peel oil, bilberry, blueberry, strawberry, Swiss cheese, other cheeses, beer, cognac, rum, cider, whiskey, sherry, grape wines, cocoa, passion fruit, mango and mussels.

용도In alcohol solution for flavoring confectionery and beverages.

일반 설명A colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. Flash point 77°F. May mildly irritate skin and eyes.

제조 방법

생산 방법Ethyl isovalerate is produced by combining isovaleric acid and ethanol in the presence of concentrated sulfuric acid or hydrochloric acid ester followed by distillation .

By esterification of isovaleric acid with ethyl alcohol in the presence of concentrated H2SO4.

화합물 노트

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기본 정보

CAS: 108-64-5
표준 SMILES: CCOC(=O)CC(C)C
InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N
분자식: C7H14O2
평균 분자량: 130.18 g/mol
단동위원소 질량: 130.09937969

개요

Ethyl isovalerate appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes.