기본 정보
- CAS
818-38-2- 표준 SMILES
CCOC(=O)CCCC(=O)OCC- InChIKey
OUWSNHWQZPEFEX-UHFFFAOYSA-N- 분자식
- C9H16O4
- 평균 분자량
- 188.22 g/mol
- 단동위원소 질량
- 188.10485899
개요
Diethyl glutarate is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It is functionally related to a glutaric acid.
이름 및 식별자
- 우선 이름
- Diethyl glutarate
- IUPAC
- diethyl pentanedioate
- 영어명
- Diethyl glutarate
- 분자식
- C9H16O4
- 분자량
- 188.22
이름 및 동의어
DIETHYL GLUTARATE818-38-2Diethyl pentanedioateEthyl glutarateGlutaric acid diethyl esterGlutaric acid, diethyl ester84O6XW9RFEDTXSID5061162NSC-8890CHEBI:87319glutarate diethyl esterRefChem:587227
이름 더 보기
iethylglutarateDiethyl glutaratRARECHEM AL BI 0547DiethylGlutarate>Diethyl PentanediateDiethylglutarate,98%Glutaric acid diethyl
DTXCID8048236212-451-2Pentanedioic acid, diethyl esterNSC 8890MFCD00009212Pentanedioic acid, 1,5-diethyl esterQ27159522Glutaric acid, diethyl ester (6CI,7CI,8CI); Pentanedioic acid, diethyl ester (9CI); Diethyl glutarate; Diethyl pentanedioate; Ethyl glutarate
데이터베이스 식별자
- CAS
818-38-2- PubChem CID
- 13163
- DTXSID
DTXSID5061162- ChEBI
CHEBI:87319- UNII
- 84O6XW9RFE
- EC Number
- 212-451-2
- Nikkaji
- J34.942I
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
물리화학적 성질
- 녹는점
- -24.1 °C · -24.1°C
- 끓는 점
- 237 °C · 237 °C(lit.)
- 밀도
- 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.423(lit.)
- 인화점
- 205 °F · 205 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- BRN
- 1777327 · 1777327
- Henry's Law Constant
- 1.7 · 1.7×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Dielectric constant
- 6.7 · 6.7(30℃)
- InChI
- 1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
- InChIKey
- OUWSNHWQZPEFEX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCCC(=O)OCC
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Pentanedioic acid, diethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Diethyl glutarate: 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 environment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29171900
- safety_code
- 24/25
- 기존화학 물질
- KE-10476
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationPentanedioic acid, 1,5-diethyl ester: ACTIVE
응용 분야
용도Diethyl Glutarate has a role as a metabolite. It derives from a glutaric acid (G598000) an organic acid found in human urine which may be used for the detection of metabolic or other health disorders.
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