트라이옥사운데케인다이오익애씨드

3,6,9-Trioxaundecanedioic acid

HCID 83793CAS 13887-98-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)COCCOCCOCC(=O)O
InChIKey: HJZZQNLKBWJYPD-UHFFFAOYSA-N
분자식: C8H14O7
평균 분자량: 222.19 g/mol
단동위원소 질량: 222.07395279

이름 및 식별자

우선 이름: 3,6,9-Trioxaundecanedioic acid
IUPAC: 2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetic acid
현지명: 트라이옥사운데케인다이오익애씨드
영어명: 3,6,9-Trioxaundecanedioic acid
분자식: C8H14O7
분자량: 222.19

이름 및 동의어

13887-98-43,6,9-Trioxaundecanedioic acidtrioxaundecanedioic acidUNII-63VXM1976AEINECS 237-655-92,2'-(Oxybis(2,1-ethanediyloxy))bisacetic acid63VXM1976ATETRAGLYCOLIC ACIDAcetic acid, (oxybis(2,1-ethanediyloxy))bis-DTXSID30160823BIS(2-(CARBOXYMETHOXY)ETHYL) ETHER2,2'-[oxybis(2,1-ethanediyloxy)]bisacetic acid

이름 더 보기

트라이옥사운데케인다이오익애씨드3,6,9-트리옥사운데칸디오산CH2COOH-PEG3-CH2COOHAcetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-TUDSTUDASKL081CAS_13887-98-4

DIETHYLENE GLYCOL BIS(CARBOXYMETHYL ETHER)(2-(2-(CARBOXYMETHOXY)ETHOXY)ETHOXY)ACETIC ACIDRefChem:91706DTXCID7083314TRIOXAUNDECANEDIOIC ACID [INCI]2,2'-((Oxybis(ethane-2,1-diyl))bis(oxy))diacetic acidPEG3-(CH2CO2H)23,6,9-Trioxaundecandioic acid

데이터베이스 식별자

CAS: 13887-98-4
PubChem CID: 83793
DTXSID: DTXSID30160823
UNII: 63VXM1976A
EC Number: 237-655-9
Nikkaji: J280.362C

물성

구조 계산 물성

XLogP: -1
극성 표면적: 102 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 10
무거운 원자 수: 15
형식 전하: 0
복잡도: 171

물리화학적 성질

끓는 점: 443.7 · 443.7±30.0 °C(Predicted)
밀도: 1.3 g/mL · 1.3 g/mL at 20 °C(lit.)
증기압: 0 Pa · 0Pa at 20℃
굴절률: 20 · n20/D 1.470(lit.)
저장 조건: Sealed in dry,Room Temperature
용해도: Soluble in Water, DMSO, DCM, DMF
물리적 상태: Solid-Liquid Mixture
산도 계수 (pKa): 3.09 · 3.09±0.10(Predicted)
색상: Off-white to yellow
수소이온지수(pH): 1.8 · 1.8 (100g/l, H2O)
BRN: 1962084 · 1962084
화장품 원료 기능: 보습제
InChI: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey: HJZZQNLKBWJYPD-UHFFFAOYSA-N
SMILES: O(CCOCC(O)=O)CCOCC(O)=O
LogP: -2.56 at · -2.56 at 25℃

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Acetic acid, 2,2â²-[oxybis(2,1-ethanediyloxy)]bis-

Status: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25085

Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesEye Dam. 1 (100%)