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에틸이소부틸레이트

Ethyl isobutyrate

HCID 7342
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
97-62-1
표준 SMILES
CCOC(=O)C(C)C
InChIKey
WDAXFOBOLVPGLV-UHFFFAOYSA-N
분자식
C6H12O2
평균 분자량
116.16 g/mol
단동위원소 질량
116.08372962

개요

Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.

이름 및 식별자

우선 이름
Ethyl isobutyrate
IUPAC
ethyl 2-methylpropanoate
현지명
에틸이소부틸레이트
영어명
Ethyl isobutyrate
분자식
C6H12O2
분자량
116.16

이름 및 동의어

ETHYL ISOBUTYRATE97-62-1Ethyl 2-methylpropanoateEthyl isobutanoatePropanoic acid, 2-methyl-, ethyl esterEthyl 2,2-dimethylacetateEthyl 2-methylpropionateIsobutyric acid, ethyl esterFEMA No. 24289A9661LN4HNSC-97194DTXSID7047728
이름 더 보기
에틸아이소-뷰티레이트에틸아이소뷰틸에이트에틸이소부틸레이트에틸아이소뷰틸에이트에틸 아이소-뷰티레이트에틸이소부티레이트Ethyl methylpropanoateFEMA 2428Ethyl-2-methylproanoateEthylisobutyrat
CHEBI:87303RefChem:138960DTXCID6027717202-595-4Isobutyric acid ethyl esterEthylisobutyratePropionic acid, 2-methyl-, ethyl esterEthyl iso-butyrate

데이터베이스 식별자

CAS
97-62-1
PubChem CID
7342
DTXSID
DTXSID7047728
ChEMBL
CHEMBL295870
ChEBI
CHEBI:87303
UNII
9A9661LN4H
EC Number
202-595-4
Nikkaji
J3.222K

물성

구조 계산 물성

XLogP
1.5
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
8
형식 전하
0
복잡도
76.6

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Esters, Other

Flammable agents - 3rd degree

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl isobutyrate) -> IFRA transparency List
LogP1.55
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.862-0.868
Flavoring AgentsEU Flavoring substances
Solubility · 2건

very soluble in ether

1 ml in 1 ml 95% alcohol (in ethanol)

Flash Pointless than 70 °F (NFPA, 2010)
Boiling Point · 2건

112.00 to 113.00 °C. @ 760.00 mm Hg

112-113 °C

안전 및 규제

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

GHS 분류

GHS Classification · 6건

Danger

H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1699 reports by companies from 10 notifications to the ECHA C&L Inventory.

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

유해성 정보

Regulatory Information · 5건

Chemical: Propanoic acid, 2-methyl-, ethyl ester

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 29-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20388

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

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, ethyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards · 2건

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2건

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· May cause toxic effects if inhaled or absorbed through skin.

Hazards SummaryA moderate skin irritant; Intraperitoneal LD50 (mouse) = 800 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Uses · 2건

Used to make flavoring compounds and essences; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP]

Farming (Feed Additives) [Category: Industry]

Household ProductsInformation on 2 consumer products that contain Ethyl Isobutyrate in the following categories is provided:
Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPropanoic acid, 2-methyl-, ethyl ester: ACTIVE
응용 분야 · 3건

출처Reported found in apple juice, banana, chocolate, cognac, Concord grape, honey, apricot, orange, pineapple, rum, strawberry, strawberry oil, watermelon, whiskey, champagne wine, grape wine, beer, port, passion fruit wine, sherry wine, orange juice, papaya, mango, kiwi fruit, quince, spineless monkey orange (Strychnos madagasc.), spearmint oil and Parmesan cheese.

용도Ethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of dry, fruity odor. it should be stored in tin, glass, or resin-lined containers. it is used to give fruity effects to flavors for applications in candy, baked goods, and beverages at 10–100 ppm.

일반 설명Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.

관련 반응

175건
반응 기록 만들기
HRID 47811 반응식
HRID 47811반응물로uspto-grants-2004_03
HRID 47997 반응식
HRID 47997반응물로uspto-grants-2004_03
HRID 61893 반응식
HRID 61893반응물로uspto-grants-2016_09
HRID 62884 반응식
HRID 62884반응물로uspto-grants-2016_09
HRID 90963 반응식
HRID 90963반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 102216 반응식
HRID 102216반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 108579 반응식
HRID 108579반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 155979 반응식
HRID 155979반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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화합물 노트

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더보기
새 노트새 반응견적 요청하기
Melting Point
-88.2 °C

물리화학적 성질

녹는점
-88 °C · -88°C
끓는 점
112 · 112-113 °C (lit.)
밀도
0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
증기 밀도
4.01 · 4.01 (vs air)
증기압
40 mm · 40 mm Hg ( 33.8 °C)
굴절률
20 · n20/D 1.387(lit.)
FEMA
2428 · 2428 | ETHYL ISOBUTYRATE
인화점
57 °F · 57 °F
저장 조건
Flammables area
용해도
알코올: 혼화성(lit.)
물리적 상태
액체
색상
무색의
냄새
10 % · 디프로필렌 글리콜 중 10.00%. 달콤하고 천상의 과일향이 나는 알코올 중독자 퓨젤 러미
냄새 유형
과일 같은
생물학적 소스
synthetic
Odor Threshold
0.000022 ppm · 0.000022ppm
수용성
물에 섞이거나 혼합하기 어렵지 않습니다. 알코올에 용해됩니다.
Merck
14 · 14,3814
JECFA Number
186 · 186
BRN
773846 · 773846
Henry's Law Constant
1.5 · 1.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
안정성
휘발성 물질
주요 응용
향료 및 향
화장품 원료 기능
향수
InChI
1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
InChIKey
WDAXFOBOLVPGLV-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)C
LogP
1.8 at · 1.8 at 22.9℃
NIST
2 · Propanoic acid, 2-methyl-, ethyl ester(97-62-1)
EPA
Ethyl isobutyrate (97-62-1)

화학적 성질

Ethyl isobutyrate has a fruity aromatic odor.

DOT ID and Guide2385 129
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile · 1건

An ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

DOT Hazard Classification · 4건

Ethyl isobutyrate

UN2385

Class 3 Flammable and combustible liquid (49 eCFR § 173.120)

PG II: the degree of danger presented by the material is medium

Air and Water ReactionsHighly flammable. Insoluble in water.

안전 및 보호

Fire FightingExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Accidental Release Measures · 2건

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2건

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Isolation and Evacuation · 2건

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Immediate precautionary measure

Personal Protective Equipment (PPE)Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
NQ4675000
ridadr
UN 2385
HS 번호
29156000
risk_code
11-36/37/38
hazard_code
F,Xi
safety_code
16-26-36-36/37/39
포장분류
II
위험 등급
3
기존화학 물질
KE-13946
Hazard Classifications
Flam. Liq. 2
스토리지 클래스
3 - Flammable liquids

제조 방법

By esterification of ethanol with isobutyric acid under azeotropic conditions.

상·하류 제품 정보

상류 원료

이소낙산

하류 제품

3-이소프로필리속사졸-5-아민2,6-디메틸-3,5-헵탄디온1-에톡시-2-메틸프로판3,3-디메틸-2-피롤리디논4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one4-헥센-3-원,5-하이드록시1,3-Pentanedione, 1-cyclopropyl-4-methyl-2,2-Dimethyl-3-oxo-propionic acid ethyl ester디에틸2,2-디메틸-3-옥소숙시네이트ethyl 4-chloro-2,2-dimethylbutanoatePropanamide, N-(2-amino-2-methylpropyl)-2-methyl-Heptanoic acid, 2,2-dimethyl-, ethyl esterethyl 3-(3-methoxyphenyl)-2,2-dimethylpropanoate

추가 설명

정의ChEBI: Ethyl isobutyrate is a fatty acid methyl ester obtained by the formal condensation of isobutyric acid with ethanol. It has a role as a metabolite. It is functionally related to an isobutyric acid.