기본 정보
- 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 물성
- XLogP
- 1.7
- 극성 표면적
- 26.3 Ų
- 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
Solubility
2 mg/mL at 20 °C
soluble in propylene glycol, 1 ml in 350 ml water; miscible with alcohol, most fixed oils
(in ethanol)
Boiling Point
131.00 to 133.00 °C. @ 760.00 mm Hg
135 °C
Melting Point-99.3 °C
Refractive Index1.395-1.399
Physical Description
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.
Liquid
Liquid
colourless liquid/strong, fruity, vinous, apple-like odour on dilution
물리화학적 성질
- 녹는점
- -99 °C · -99 °C (lit.)
- 끓는 점
- 131 · 131-133 °C (lit.)
- 밀도
- 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
- 증기압
- 7.5 mm · 7.5 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.396(lit.)
- FEMA
- 2463 · 2463 | ETHYL ISOVALERATE
- 인화점
- 80 °F · 80 °F
- 저장 조건
- Flammables area
- 용해도
- 2 g/L · 2.00g/L
- 물리적 상태
- 액체
- 색상
- 무색~담황색 투명
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 과일 같은 달콤한 사과 파인애플 투티 프루티
- 냄새 유형
- 과일 같은
- 생물학적 소스
- synthetic
- Odor Threshold
- 0.000013 ppm · 0.000013ppm
- 수용성
- 1.76 g/L · 1.76g/L at 20℃
- Merck
- 14 · 14,3816
- JECFA Number
- 196 · 196
- BRN
- 1744677 · 1744677
- Henry's Law Constant
- 1.4 · 1.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 4.7 · 4.7(18℃)
- 안정성
- 휘발성 물질
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
- InChIKey
- PPXUHEORWJQRHJ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(C)C
- LogP
- 2.47 at · 2.47 at 23.8℃
- NIST
- 3 · Butanoic acid, 3-methyl-, ethyl ester(108-64-5)
- EPA
- Ethyl isovalerate (108-64-5)
화학적 성질
Ethyl Isovalerate is a colorless liquid with a fruity odor reminiscent of blueberries. It occurs in fruits, vegetables, and alcoholic beverages. It is used in fruit aroma compositions.
안전 및 규제
GHS 분류
GHS Classification
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
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
Reactivity AlertsHighly Flammable
Reactivity Profile
ETHYL ISOVALERATE is 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.
Air and Water ReactionsHighly flammable. Slightly soluble in water.
Hazard Classes and CategoriesFlam. Liq. 3 (99.9%)
안전 및 보호
Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First AidExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NY1504000
- ridadr
- UN 3272 3/PG 3
- 독성
- rabbit,LD50,oral,7031mg/kg (7031mg/kg),Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
- HS 번호
- 29156000
- risk_code
- 10
- safety_code
- 16
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-23554
- F 고인화성물질
- 13
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
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
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
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
순도시험(1) 비중 : 이 품목의 비중은 0.862～0.866이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.395～1.399이어야 한다. (3) 용상 : 이 품목 2mL를 70% 에탄올 6mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목의 산가는 향료시험법 중 산가측정법에 따라 시험할 때, 2 이하이어야 한다.
확인시험이 품목 1mL에 10% 알콜성수산화칼륨시액 5mL를 넣어 수욕 중에서 흔들어 섞으면 특이한 향기가 없어진다. 이 액을 식힌 다음 묽은황산으로 산성화하면 이소길초산의 특이한 향기를 발생한다.
정량법이 품목 1.5g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL ＝ 65.09mg C7H14O2
정의ChEBI: The fatty acid ethyl ester of isovaleric acid.
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