디메틸(2-옥소헵틸)포스포네이트

Dimethyl (2-oxoheptyl)phosphonate

HCID 580181CAS 36969-89-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCCC(=O)CP(=O)(OC)OC
InChIKey: LQZCYXCHWNQBKX-UHFFFAOYSA-N
분자식: C9H19O4P
평균 분자량: 222.22 g/mol
단동위원소 질량: 222.10209572

이름 및 식별자

우선 이름: Dimethyl (2-oxoheptyl)phosphonate
IUPAC: 1-dimethoxyphosphorylheptan-2-one
현지명: 디메틸(2-옥소헵틸)포스포네이트
영어명: Dimethyl (2-oxoheptyl)phosphonate
분자식: C9H19O4P
분자량: 222.22

이름 및 동의어

Dimethyl (2-oxoheptyl)phosphonate36969-89-8Phosphonic acid, (2-oxoheptyl)-, dimethyl esterEINECS 253-293-4DTXSID30190463RefChem:588086DTXCID40112954253-293-41-dimethoxyphosphorylheptan-2-oneDimethyl 2-oxoheptylphosphonatedimethyl(2-oxoheptyl)phosphonateMFCD00009514

이름 더 보기

디메틸(2-옥소헵틸)포스포네이트Prostaglandin intDimethyl (2-oxoheptyl)Dinoprost intermediatesAlprostadil intermediatesAlendronic Acid Impurity 8Dimethyl 2-oxoheptanephosphonate2-Oxoheptylphosphonic acid dimethylDimethyl(2-Oxoheptyl)phosphonate>

(2-Oxoheptyl)phosphonic Acid Dimethyl EsterDimethyl (2-oxoheptyl)-phosphonateC9H19O4PAMY30099P-(2-Oxoheptyl)-phosphonic Acid Dimethyl Ester; (2-Oxoheptyl)phosphonic Acid Dimethyl Ester; Dimethyl (Hexanoylmethyl)phosphonate; Dimethyl 2-Oxoheptanephosphonate; Dimethyl 2-Oxoheptylphosphate; Dimethyl beta-OxoheptylphosphonateSCHEMBL2304429dimethyl 2-oxoheptyl phosphonateLQZCYXCHWNQBKX-UHFFFAOYSA-

데이터베이스 식별자

CAS: 36969-89-8
PubChem CID: 580181
DTXSID: DTXSID30190463
EC Number: 253-293-4
Nikkaji: J21.055B

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 8
무거운 원자 수: 14
형식 전하: 0
복잡도: 207

물리화학적 성질

끓는 점: 109 °C/0.4 · 109 °C/0.4 mmHg (lit.)
밀도: 1.07 g/mL · 1.07 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
물리적 상태: 액체
색상: Clear, colourless to sightly yellow
Specific Gravity: 1.07 · 1.070
BRN: 1946305 · 1946305
InChI: InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
InChIKey: LQZCYXCHWNQBKX-UHFFFAOYSA-N
SMILES: P(CC(=O)CCCCC)(=O)(OC)OC

화학적 성질

CLEAR COLORLESS TO SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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.

유해성 정보

Regulatory InformationPhosphonic acid, (2-oxoheptyl)-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 2931499090
risk_code: 36/37/38
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Dimethyl (2-Oxoheptyl)phosphonate is a useful synthetic intermediate, and is used as a reagent to synthesize Caffeic acid (C080000) derivatives, which function as 5-lipoxygenase, 12-lipoxygenase, and prostaglandin synthase inhibitors.