2-Methoxyethyl acetoacetate

HCID 89734CAS 22502-03-0

기본 정보

표준 SMILES: COCCOC(=O)CC(C)=O
InChIKey: PLHCSZRZWOWUBW-UHFFFAOYSA-N
분자식: C7H12O4
평균 분자량: 160.17 g/mol
단동위원소 질량: 160.07355886

이름 및 식별자

우선 이름: 2-Methoxyethyl acetoacetate
IUPAC: 2-methoxyethyl 3-oxobutanoate
영어명: 2-Methoxyethyl acetoacetate
분자식: C7H12O4
분자량: 160.17

이름 및 동의어

2-Methoxyethyl 3-oxobutanoate2-Methoxyethyl acetoacetateAcetoacetic Acid 2-Methoxyethyl EsterButanoic acid, 3-oxo-, 2-methoxyethyl esterFN4CYZ9PV8DTXSID20177026EINECS 245-043-8EC 245-043-8RefChem:87917DTXCID1099517245-043-8PLHCSZRZWOWUBW-UHFFFAOYSA-N

이름 더 보기

ACMOE2-MOAMethoxyethyl acetoacetatMethoxyethylacetoacetateAcetoacetate Methoxyethyl2-Methoxyethylacetoacetat2-Methyoxyethyl Acetoacetate2-Methoxyethyl 3-oxo-butyrate

22502-03-02-MethoxyethylacetoacetateMFCD00009648Nitrendipine Impurity Rmethoxyethyl acetoacetateSCHEMBL410988SY049972F0001-0791

데이터베이스 식별자

CAS: 22502-03-0
PubChem CID: 89734
DTXSID: DTXSID20177026
UNII: FN4CYZ9PV8
EC Number: 245-043-8
Nikkaji: J150.101A

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 141

물리화학적 성질

끓는 점: 120 °C20 · 120 °C20 mm Hg(lit.)
밀도: 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.434(lit.)
인화점: 218 °F · 218 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
산도 계수 (pKa): 10.37 · 10.37±0.46(Predicted)
색상: 투명한
수용성: 100 g/L · 100g/L at 20℃
BRN: 2079850 · 2079850
InChI: 1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
InChIKey: PLHCSZRZWOWUBW-UHFFFAOYSA-N
SMILES: COCCOC(=O)CC(C)=O
LogP: -0.07 · -0.070 (est)

화학적 성질

Clear light yellowish liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 30-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10800

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

안전 데이터

wgk: 3
HS 번호: 29183000
risk_code: 60-61-36/37/38
hazard_code: T,Xi
safety_code: 53-26-45-24/25-37/39
Hazard Classifications: Eye Irrit. 2Repr. 1BSkin Irrit. 2STOT SE 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도2-Methoxyethyl acetoacetate is used as intermediate for the syntheses of organic chemicals and pharmaceuticals (e.g. Nimodipine). Product Data Sheet