기본 정보
- 표준 SMILES
CCC(C=O)CC- InChIKey
UNNGUFMVYQJGTD-UHFFFAOYSA-N- 분자식
- C6H12O
- 평균 분자량
- 100.16 g/mol
- 단동위원소 질량
- 100.088815
개요
2-ethylbutyraldehyde appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air.
이름 및 식별자
- 우선 이름
- 2-Ethylbutyraldehyde
- IUPAC
- 2-ethylbutanal
- 현지명
- 2 에틸부틸알데히드
- 영어명
- 2-Ethylbutyraldehyde
- 분자식
- C6H12O
- 분자량
- 100.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
97-96-1- PubChem CID
- 7359
- DTXSID
DTXSID3049380- ChEMBL
CHEMBL273782- ChEBI
CHEBI:173345- UNII
- 676JY5569P
- EC Number
- 202-623-5
- Nikkaji
- J35.112A
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 46.1
실험 및 물리화학적 성질
Solubility
miscible with alcohol, ether; soluble in water 1 ml in 50 ml
(in ethanol)
Boiling Point
116.00 to 117.00 °C. @ 760.00 mm Hg
117 °C
Physical Description
2-ethylbutyraldehyde appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air.
Liquid
Liquid
colourless, mobile liquid with a pungent odour
물리화학적 성질
- 녹는점
- -89 °C · -89°C
- 끓는 점
- 117 °C · 117 °C(lit.)
- 밀도
- 0.814 g/mL · 0.814 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.402(lit.)
- FEMA
- 2426 · 2426 | 2-ETHYLBUTYRALDEHYDE
- 인화점
- 70 °F · 70 °F
- 저장 조건
- Flammables area
- 물리적 상태
- 투명한 액체
- 색상
- 무색~연황색
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 달콤한 녹색 미묘한 과일 코코아
- 냄새 유형
- 녹색
- 수용성
- 에테르와 알코올에 용해됩니다. 물에 약간 용해됩니다.
- JECFA Number
- 256 · 256
- BRN
- 1209330 · 1209330
- Henry's Law Constant
- 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- 안정성
- 안정성 안정적이지만 공기에 민감합니다. 가연성. 공기와 쉽게 폭발성 혼합물을 형성합니다. 강염기, 강환원제, 산화제와 호환되지 않습니다.
- InChI
- 1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
- InChIKey
- UNNGUFMVYQJGTD-UHFFFAOYSA-N
- SMILES
- CCC(CC)C=O
- LogP
- 1.73 · 1.73
- EPA
- 2 · Butanal, 2-ethyl- (97-96-1)
화학적 성질
2-Ethylbutyraldehyde has a pungent odor.
안전 및 규제
GHS 분류
GHS Classification
Danger
H225 (13.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1495 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Butanal, 2-ethyl-
Butanal, 2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 2-ethyl- 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)
Butanal, 2-ethyl-: 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.)
Fire Hazards
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Reactivity Profile
2-ETHYLBUTYRALDEHYDE is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation.
DOT Hazard Classification
2-Ethylbutyraldehyde
UN1178
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Peroxide Forming Chemical
2-Ethylbutanal
D*: Other compounds that may form peroxides
Bretherick's
https://cameochemicals.noaa.gov/chemical/672
Hazard Classes and Categories
Flam. Liq. 2 (13.2%)
Flammable agents - 3rd degree, Reactive agents - 1st degree
안전 및 보호
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 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Immediate precautionary measure
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- ES2625000
- ridadr
- UN 1178
- HS 번호
- 29121900
- risk_code
- 11-36/37/38
- hazard_code
- F,Xi
- safety_code
- 16-26-36
- 포장분류
- II
- 위험 등급
- 3
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
출처Reported found in melon, French fried potato, wheaten bread, scallops, citrus fruits, white bread and maize.
용도2-Ethylbutyraldehyde has been used in the preparation of aldoximes using aqueous hydroxylamine.
일반 설명A clear colorless liquid. Flash point 70°F. Less dense than water and insoluble in water. Vapors heavier than air.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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