2-메틸-2-에틸부티르산

2-Ethyl-2-methylbutyric acid

HCID 29846CAS 19889-37-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCC(C)(CC)C(=O)O
InChIKey: LHJPKLWGGMAUAN-UHFFFAOYSA-N
분자식: C7H14O2
평균 분자량: 130.18 g/mol
단동위원소 질량: 130.09937969

개요

2-ethyl-2-methyl-butanoic acid is a methyl-branched fatty acid.

이름 및 식별자

우선 이름: 2-Ethyl-2-methylbutyric acid
IUPAC: 2-ethyl-2-methylbutanoic acid
현지명: 2-메틸-2-에틸부티르산
영어명: 2-Methyl-2-ethylbutyric acid
분자식: C7H14O2
분자량: 130.18

이름 및 동의어

2-Ethyl-2-methylbutanoic acid19889-37-3Butanoic acid, 2-ethyl-2-methyl-2-ETHYL-2-METHYLBUTYRIC ACID2-Methyl-2-ethylbutyric acid2-ethyl-2-methyl butanoic acidButyric acid, 2-ethyl-2-methyl-EINECS 243-402-32A3027H97LDTXSID7051840RefChem:471770DTXCID8030396

이름 더 보기

2-메틸-2-에틸부티르산RARECHEM AL BO 06112-Methyl-2-ethylbuty2-methyl-2-ethylbutyricacidalpha-ethyl-alpha-methylbutyricacid2-Ethyl-2-methylbutyric acid (EMBA)

243-402-32-Methyl-2-ethylbutanoic acid2-ethyl-2-methyl-butanoic acidMFCD000556492-Ethyl-2-methylbutanoicacid2-ethyl-2-methyl-butanoicaciUNII-2A3027H97LLMFA01020146

데이터베이스 식별자

CAS: 19889-37-3
PubChem CID: 29846
DTXSID: DTXSID7051840
ChEBI: CHEBI:180006
UNII: 2A3027H97L
EC Number: 243-402-3
Nikkaji: J108.727D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 103

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Collision Cross Section130.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7051840]

물리화학적 성질

녹는점: -20 °C · <-20 °C
끓는 점: 210.1 °C · 210.1°C (estimate)
밀도: 0.9221 · 0.9221 (rough estimate)
굴절률: 1.432 · 1.4320
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 5 · 5.00±0.15(Predicted)
Henry's Law Constant: 4.3 · 4.3×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
EPA: 2 · Butanoic acid, 2-ethyl-2-methyl- (19889-37-3)

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 96.5% (55 of 57) of all reports.

Not Classified

Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: No longer Valid Update: 04-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18663

Hazard Classes and CategoriesNot Classified

안전 데이터

tsca: TSCA listed
독성: rat,LD50,oral,> 500uL/kg (0.5mL/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. OTS0543350,
HS 번호: 2915907098
기존화학 물질: KE-13912