기본 정보
- 표준 SMILES
CCCCC(C(=O)OCC)C(=O)OCC- InChIKey
RPNFNBGRHCUORR-UHFFFAOYSA-N- 분자식
- C11H20O4
- 평균 분자량
- 216.27 g/mol
- 단동위원소 질량
- 216.13615912
이름 및 식별자
- 우선 이름
- Diethyl butylmalonate
- IUPAC
- diethyl 2-butylpropanedioate
- 영어명
- Diethyl butylmalonate
- 분자식
- C11H20O4
- 분자량
- 216.27
이름 및 동의어
Diethyl butylmalonate133-08-4Diethyl n-butylmalonateDiethyl 2-butylmalonateButylmalonic acid diethyl esterEthyl butylmalonatePropanedioic acid, butyl-, diethyl esterMalonic acid, butyl-, diethyl esterCYY2Q744WBn-Butylmalonic acid diethyl esterButylpropanedioic acid diethyl esterNSC-4565
이름 더 보기
BMDEBUTYLMALONIC ESTERLABOTEST-BB LTBB001318DiethylButylmalonate>Diethyl butyl malmalateN-BUTYL DIETHYL MALONATE
EINECS 205-089-1AI3-06356pentane-1,1-dicarboxylic acidDTXSID90157895NSC 4565DIETHYL .ALPHA.-BUTYLMALONATEN-BUTYLMALONIC ACID DIETHYL ESTER [MI]RefChem:587199
데이터베이스 식별자
- CAS
133-08-4- PubChem CID
- 67244
- DTXSID
DTXSID90157895- UNII
- CYY2Q744WB
- EC Number
- 205-089-1
- Nikkaji
- J26.290K
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 183
실험 및 물리화학적 성질
SpringerMaterials PropertiesDiamagnetic susceptibility
물리화학적 성질
- 녹는점
- 238 °C · 238 °C
- 끓는 점
- 235 · 235-240 °C (lit.)
- 밀도
- 0.983 g/mL · 0.983 g/mL at 25 °C (lit.)
- 증기압
- 1 Pa · 1Pa at 20℃
- 굴절률
- 20 · n20/D 1.422(lit.)
- 인화점
- 201 °F · 201 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 100 mg/mL · DMSO : 100 mg/mL (462.38 mM; Need ultrasonic)|
- 산도 계수 (pKa)
- 13.47 · 13.47±0.46(Predicted)
- 물리적 상태
- 투명한 액체
- Specific Gravity
- 0.975 · 0.975 (20/4℃)
- 색상
- 무색 내지 거의 무색
- 수용성
- 330 mg/L · 330mg/L at 20℃
- Merck
- 14 · 14,1576
- BRN
- 608785 · 608785
- InChI
- 1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
- InChIKey
- RPNFNBGRHCUORR-UHFFFAOYSA-N
- SMILES
- CCCCC(C(=O)OCC)C(=O)OCC
- LogP
- 3.4 at · 3.4 at 23℃
- NIST
- Diethyl butylmalonate(133-08-4)
화학적 성질
CLEAR COLOURLESS LIQUID
안전 및 규제
GHS 분류
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 108 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanedioic acid, 2-butyl-, 1,3-diethyl ester
Status: Active Update: 19-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18711
Propanedioic acid, butyl-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazard Classes and CategoriesEye Irrit. 2 (100%)
안전 데이터
- wgk
- 1
- HS 번호
- 29171990
- safety_code
- 24/25
- 기존화학 물질
- KE-10444
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Diethyl butylmalonate is used as a reagent in the synthesis of 2,5-dihydropyrrole formyl hydroxyamino derivatives as peptide deformylase inhibitors against drug-resistant bacteria.
일반 설명Diethyl malonate (DEM) undergoes alkylation by ethyliodide, which is used to study the phase transfer catalysis (PTC) technique.
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