2-에틸부티르 산
2-Ethylbutyric acid
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기본 정보
- CAS
88-09-5- 표준 SMILES
CCC(CC)C(=O)O- InChIKey
OXQGTIUCKGYOAA-UHFFFAOYSA-N- 분자식
- C6H12O2
- 평균 분자량
- 116.16 g/mol
- 단동위원소 질량
- 116.08372962
개요
2-Ethylbutanoic acid is a branched-chain fatty acid.
이름 및 식별자
- 우선 이름
- 2-Ethylbutyric acid
- IUPAC
- 2-ethylbutanoic acid
- 현지명
- 2-에틸부티르 산
- 영어명
- 2-Ethylbutyric acid
- 분자식
- C6H12O2
- 분자량
- 116.16
이름 및 동의어
2-ETHYLBUTYRIC ACID2-Ethylbutanoic acid88-09-5Diethylacetic acidButanoic acid, 2-ethyl-3-Pentanecarboxylic acidAcetic acid, diethyl-2-Ethyl butanoic acidButyric acid, 2-ethyl-alpha-Ethylbutyric acidalpha-Ethylbuytyric acidKyselina diethyloctova
이름 더 보기
2-에틸부티르산2-에틸부티르산FEMA 24292-ethylbutyricAceticacid,diethyl-(C2H5)2CHCOOH2-Ethylbutansαurediethyl-aceticaciDiethylessigsαure
FEMA No. 2429.alpha.-Ethylbutyric acidNSC 11765Kyselina diethyloctova [Czech]DTXSID2041418EINECS 201-796-4IDY8B990KEBRN 1098634
데이터베이스 식별자
- CAS
88-09-5- PubChem CID
- 6915
- DTXSID
DTXSID2041418- ChEMBL
CHEMBL184290- ChEBI
CHEBI:173424- UNII
- IDY8B990KE
- EC Number
- 201-796-4
- Nikkaji
- J3.213A
물성
구조 계산 물성보충 중
- XLogP
- 1.7
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 74.6
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Ethylbutyric acid) -> IFRA transparency List
LogP
1.68
1.68
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.917-0.922
Flavoring AgentsEU Flavoring substances
Solubility
18 mg/mL at 20 °C
miscible with alcohol, ether; soluble in water 1 ml in 65 ml
(in ethanol)
Boiling Point
99.00 to 101.00 °C. @ 18.00 mm Hg
99 °C (18 mm Hg)
Melting Point
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H311 (97.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P337+P317, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1653 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H227: Combustible liquid [Warning Flammable liquids]
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 2-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 13-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24720
2-Ethylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] A reproductive/developmental oral study of rats produced increased kidney weights (without corresponding histopathology), no adverse effects on sexual organs or reproductive parameters, and decreased birth index with NOAEL's of 10 mg/kg/day in males, 50 mg/kg/day in females, 250 mg/kg/day for reproductive toxicity, and 50 mg/kg/day for developmental toxicity; [OECD SIDS] Dermal LD50 (rabbit) = 520 uL/kg; [RTECS] A mild skin, mucous membrane, and severe eye irritant; Harmful by skin absorption; [Acros Organics MSDS]
Hazard Classes and Categories
Acute Tox. 3 (97.3%)
Flammable liquids - Category 4
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA] Used mainly as an intermediate; [OECD SIDS]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-ethyl-: ACTIVE
응용 분야
출처Reported found in guava fruit, wheaten bread and cheeses (Parmesan, blue, cheddar, provolone, Romano and goat), apple, banana, grape, melon, papaya, peach, pineapple and more.
용도2-Ethylbutyric Acid is a flavoring agent that is a clear liquid, color- less, with a rancid odor. it is miscible in alcohol and ether, sparingly soluble in water, and is obtained by chemical synthesis.
제조 방법
By catalytic oxidation of diethylacetaldehyde or by decarboxylation of diethylmalonic acid.
상·하류 제품 정보
상류 원료
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