에틸트리메틸아세토피루베이트

Ethyl 5,5-dimethyl-2,4-dioxohexanoate

HCID 83403CAS 13395-36-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(=O)CC(=O)C(C)(C)C
InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N
분자식: C10H16O4
평균 분자량: 200.23 g/mol
단동위원소 질량: 200.10485899

이름 및 식별자

우선 이름: Ethyl 5,5-dimethyl-2,4-dioxohexanoate
IUPAC: ethyl 5,5-dimethyl-2,4-dioxohexanoate
현지명: 에틸트리메틸아세토피루베이트
영어명: Ethyl trimethylacetopyruvate
분자식: C10H16O4
분자량: 200.23

이름 및 동의어

Ethyl 5,5-dimethyl-2,4-dioxohexanoate13395-36-3Hexanoic acid, 5,5-dimethyl-2,4-dioxo-, ethyl esterEINECS 236-478-4DTXSID80158432RefChem:595523DTXCID8080923236-478-4Ethyl trimethylacetopyruvateMFCD000523195,5-Dimethyl-2,4-dioxo-hexanoic acid ethyl esterethyl pivaloylpyruvate

이름 더 보기

에틸트리메틸아세토피루베이트(Z)-ethyl 2-hydroxy-5,5-diMethyl-4-oxohex-2-enoateAKOS MSC-0258-2,4-dioxohexanoateEthyl trimethyacetopyruvate1ETHYL TRIMETHYLACETOPYRUVATEEthyl trimethylacetopyruvate,98%Ethyl trimethyacetopyruvate, 98+%

pivaloylpyruvic acid ethyl esterAKOS000210352DS-16234ethyl 5,5-dimethyl-2,4-dioxo-hexanoateCS-0151905E1326D819075,5-Dimethyl-2,4-dioxohexanoic acid ethyl ester

데이터베이스 식별자

CAS: 13395-36-3
PubChem CID: 83403
DTXSID: DTXSID80158432
EC Number: 236-478-4
Nikkaji: J24.745F

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 60.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 14
형식 전하: 0
복잡도: 247

물리화학적 성질

끓는 점: 64 °C · 64 °C
밀도: 1.046 · 1.046±0.06 g/cm3(Predicted)
굴절률: 1.47 · 1.4700
인화점: 68 · 68-70°C/0.5mm
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 6.98 · 6.98±0.46(Predicted)
색상: 밝은 노란색에서 갈색까지
BRN: 510374 · 510374
InChI: InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)CC(=O)C(C)(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.