Butanoic acid, 2-ethyl-3-oxo-, ethyl ester (HCID 79065)

이름 및 식별자

우선 이름: Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
IUPAC: ethyl 2-ethyl-3-oxobutanoate
영어명: Ethyl 2-ethylacetoacetate
분자식: C8H14O3
분자량: 158.2

이름 및 동의어

Ethyl 2-ethylacetoacetate607-97-62-Ethylacetoacetic Acid Ethyl EsterButanoic acid, 2-ethyl-3-oxo-, ethyl esterEthyl ethylacetoacetateEINECS 210-151-62-Ethyl-3-oxobutanoic acid ethyl esterAI3-06006DTXSID40862285RefChem:122087DTXCID60811073210-151-6

이름 더 보기

Ethyl a-acetylbutyrateETHYL ETHYL ACETOACETATEETHYL 2-ETHYLACETOACETATETHYL A-ETHYLACETOACETATEEthyl 2-ethylacetylacetate

OKANYBNORCUPKZ-UHFFFAOYSA-NEthyl 2-ethyl-3-oxobutanoateEthyl 2-acetylbutyrateEthyl 2-ethyl-3-ketobutyrateMFCD00039898ethyl-2-ethylacetoacetateEthyl alpha-acetylbutyrateEthyl alpha-ethylacetoacetate

데이터베이스 식별자

CAS: 607-97-6
PubChem CID: 79065
DTXSID: DTXSID40862285
UNII: Y65CB79AQC
EC Number: 210-151-6
Nikkaji: J44.189I

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 11
형식 전하: 0
복잡도: 151

실험 및 물리화학적 성질

Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점: 170 °C · 170 °C (decomp)
끓는 점: 87 · 87-189 °C/743 mmHg (lit.)
밀도: 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.421(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 12.02 · 12.02±0.46(Predicted)
물리적 상태: 액체
색상: 무색~담황색
냄새: 100 %에서 · 100.00%에서. 과일향, 와인향, 그린향
냄새 유형: 과일 같은
BRN: 636286 · 636286
Henry's Law Constant: 3.4 · 3.4×100 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
InChIKey: OKANYBNORCUPKZ-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC)C(C)=O
LogP: 1.595 · 1.595 (est)
NIST: 2 · Butanoic acid, 2-ethyl-3-oxo-, ethyl ester(607-97-6)
EPA: 2 · Ethyl 2-ethylacetoacetate (607-97-6)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1290) of reports.

Warning

H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1290 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Butanoic acid, 2-ethyl-3-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)

안전 데이터

wgk: 1
tsca: TSCA listed
HS 번호: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36-26
위험 등급: IRRITANT
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationButanoic acid, 2-ethyl-3-oxo-, ethyl ester: INACTIVE

응용 분야

용도Ethyl 2-ethylacetoacetate was used in the synthesis of 2-alkylidenetetrahydrofurans, diphenyllead(IV) thiosemicarbazonates and pyrazolonates. It was used as starting reagent in the synthesis of 2-ethylfumaric acid.