8-Methoxy-8-oxooctanoic acid

HCID 554191CAS 3946-32-5

기본 정보

표준 SMILES: COC(=O)CCCCCCC(=O)O
InChIKey: KOVPXZDUVJGGFU-UHFFFAOYSA-N
분자식: C9H16O4
평균 분자량: 188.22 g/mol
단동위원소 질량: 188.10485899

이름 및 식별자

우선 이름: 8-Methoxy-8-oxooctanoic acid
IUPAC: 8-methoxy-8-oxooctanoic acid
영어명: SUBERIC ACID MONOMETHYL ESTER
분자식: C9H16O4
분자량: 188.22

이름 및 동의어

8-Methoxy-8-oxooctanoic acidRefChem:548222609-687-7Suberic acid monomethyl ester3946-32-5Monomethyl SuberateMonomethyl octanoateMFCD00004427Methyl Hydrogen SuberateOctanedioic Acid Monomethyl EsterSCHEMBL623551S0440

이름 더 보기

MonomethylSuberate>Monomethyl OctaneoateSuberic acid MonoMethyMonomethyl octanedioateSUBERIC ACID MONOMETHYLTestosterone Impurity 47

8-Methoxy-8-oxooctanoic acid #DTXSID90339174CS-W001958SubericacidmonomethylesterSuberic acid MonoMethy esterA8736527-methoxycarbonylheptanoic acid8-methoxy-8-oxo-octanoic acid

데이터베이스 식별자

CAS: 3946-32-5
PubChem CID: 554191
DTXSID: DTXSID90339174
EC Number: 609-687-7
Nikkaji: J236.647I

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 8
무거운 원자 수: 13
형식 전하: 0
복잡도: 165

물리화학적 성질

녹는점: 17 · 17-19 °C (lit.)
끓는 점: 185 · 185-186 °C/18 mmHg (lit.)
밀도: 1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.444(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.76 · 4.76±0.10(Predicted)
색상: 무색
InChI: InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKey: KOVPXZDUVJGGFU-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCCC(O)=O

화학적 성질

colorless low melting solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29171900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Suberic acid monomethyl ester was used in the synthetic preparation of Prostaglandin E1 (P838600), a primary prostaglandin and a peripheral vasodilator.

일반 설명The effects of suberic acid monomethyl ester (monomethyl suberate) on liver lactate metabolism was studied.