기본 정보
- 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
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
very soluble in ether
1 ml in 1 ml 95% alcohol (in ethanol)
Flash Pointless than 70 °F (NFPA, 2010)
Boiling Point
112.00 to 113.00 °C. @ 760.00 mm Hg
112-113 °C
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.
안전 및 규제
GHS 분류
GHS Classification
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
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
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
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]
DOT ID and Guide2385 129
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
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
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
· 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
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
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
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
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
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
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.
제조 방법
By esterification of ethanol with isobutyric acid under azeotropic conditions.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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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.
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