기본 정보
- CAS
540-42-1- 표준 SMILES
CCC(=O)OCC(C)C- InChIKey
FZXRXKLUIMKDEL-UHFFFAOYSA-N- 분자식
- C7H14O2
- 평균 분자량
- 130.18 g/mol
- 단동위원소 질량
- 130.09937969
개요
Isobutyl propionate appears as a colorless liquid. Less dense than water. Vapors heavier than air. May be mildly toxic by ingestion, inhalation and skin absorption. Used to make plastics.
이름 및 식별자
- 우선 이름
- Isobutyl propionate
- IUPAC
- 2-methylpropyl propanoate
- 현지명
- 프로피온산이소부틸에스테르
- 영어명
- Isobutyl propionate
- 분자식
- C7H14O2
- 분자량
- 130.18
이름 및 동의어
Isobutyl propionate540-42-1Isobutyl propanoate2-METHYLPROPYL PROPANOATEPropanoic acid, 2-methylpropyl esterPropionic acid, isobutyl esterFEMA No. 22128Q382JSY9TNSC-8450DTXSID8060240RefChem:149098DTXCID0041565
이름 더 보기
아이소-뷰틸프로피오네이트프로피온산이소뷰틸프로피온산이소부틸에스테르프로피온산이소뷰틸(ISOBUTYLPROPIONATE)아이소-뷰틸 프로피오네이트FEMA 2212i-ButylpropionatIsobutylpropionatBUTYL ISO, PROPIONATEIsobutylPropionate>iso-Butyl n-propionate
208-746-0Propionic Acid Isobutyl Ester2-Methylpropyl propionate2-Methyl-1-propyl propanoateiso-Butyl n-propionateMFCD00009307Isobutyl ester of propanoic acidWE(3:0(2Me)/3:0)
데이터베이스 식별자
- CAS
540-42-1- PubChem CID
- 10895
- DTXSID
DTXSID8060240- ChEBI
물성
구조 계산 물성
- XLogP
- 2.2
- 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
Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isobutyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.861-0.867
Flavoring AgentsEU Flavoring substances
Solubility
1700 mg/L @ 25 °C (exp)
miscible with alcohol; soluble in most organic solvents; insoluble in water
(in ethanol)
Boiling Point
66.00 to 67.00 °C. @ 60.00 mm Hg
137-138 °C
Melting Point-71.4 °C
Refractive Index1.395-1.400
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (11 of 1504) of reports.
Warning
H226 (99.3%): Flammable liquid and vapor [Warning 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 1504 reports by companies from 5 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 2-methylpropyl ester
Propanoic acid, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methylpropyl 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)
Isobutyl propionate: 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-methylpropyl 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.
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanoic acid, 2-methylpropyl ester: ACTIVE
응용 분야
출처Reported found in grapes, hop oil, apple, pear, rum, apricot, melon, Gruyere and Parmesan cheese, cider, mushroom, quince, Bourbon vanilla and spineless monkey orange
용도manufacture of fruit essences.
일반 설명A colorless liquid. Flash point of 86°F. Less dense than water. Vapors heavier than air. May be mildly toxic by ingestion, inhalation and skin absorption. Used to make plastics.
제조 방법
By direct esterification or by reacting propionyl chloride with isobutyl alcohol in the presence of Mg dust in ether solution.
상·하류 제품 정보
상류 원료
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