CAS 34036-16-3 Ethyl 5-methyl-3-oxohexanoate (HCID 96344)

기본 정보

CAS: 34036-16-3
표준 SMILES: CCOC(=O)CC(=O)CC(C)C
InChIKey: FNVGQABNHXEIBU-UHFFFAOYSA-N
분자식: C9H16O3
평균 분자량: 172.22 g/mol
단동위원소 질량: 172.10994437

이름 및 식별자

우선 이름: Ethyl 5-methyl-3-oxohexanoate
IUPAC: ethyl 5-methyl-3-oxohexanoate
현지명: 5-메틸-3-옥소-헥산산에틸에스테르
영어명: 5-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTER
분자식: C9H16O3
분자량: 172.22

이름 및 동의어

Ethyl 5-methyl-3-oxohexanoate34036-16-3Hexanoic acid, 5-methyl-3-oxo-, ethyl ester5-methyl-3-oxohexanoic acid ethyl esterEINECS 251-802-47PIJ0UO5N7AI3-05829NSC-69069DTXSID00187643NSC 69069RefChem:138829DTXCID60110134

이름 더 보기

5-메틸-3-옥소-헥산산에틸에스테르5-Methyl-3-oxohexanoateEthyl-5-methyl-3-oxohexanoatEthyl 3-oxo-5-Methylhexanoate3-isopropyl-3-oxo-butyric acid ethyl ester

251-802-45-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTERMFCD00086868ethyl 5-methyl-3-oxo-hexanoateethyl isopropylacetoacetateEthyl5-methyl-3-oxohexanoateNSC690693-Oxo-5-methylhexanoic acid ethyl ester

데이터베이스 식별자

CAS: 34036-16-3
PubChem CID: 96344
DTXSID: DTXSID00187643
UNII: 7PIJ0UO5N7
EC Number: 251-802-4
Nikkaji: J287.851H

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 12
형식 전하: 0
복잡도: 161

물리화학적 성질

끓는 점: 99.5 °C · 99.5 °C(Press: 12.5 Torr)
밀도: 0.967 · 0.967±0.06 g/cm3(Predicted)
굴절률: 1.426 · 1.426
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 10.42 · 10.42±0.46(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationChemical: Hexanoic acid, 5-methyl-3-oxo-, ethyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도5-Methyl-3-oxo-hexanoic Acid Ethyl Ester is used in preparation of (dichloropyridinyl)(isopropyldimethypyrazolopyridinylmethyl)cyanoguanidine analogs as S1PR2 antagonists.