2-メチル-2-エチルブタン酸

2-Ethyl-2-methylbutyric acid

HCID 29846

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 19889-37-3
標準SMILES: CCC(C)(CC)C(=O)O
InChIKey: LHJPKLWGGMAUAN-UHFFFAOYSA-N
分子式: C7H14O2
平均分子量: 130.18 g/mol
単同位体質量: 130.09937969

概要

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

名称と識別子

優先名称: 2-Ethyl-2-methylbutyric acid
IUPAC: 2-ethyl-2-methylbutanoic acid
現地名: 2-メチル-2-エチルブタン酸
英語名: 2-Methyl-2-ethylbutyric acid
分子式: C7H14O2
分子量: 130.18

名称と別名

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

名称をさらに表示

2-メチル-2-エチル酪酸2-メチル-2-エチルブタン酸2-エチル-2-メチルブタン酸2-エチル-2-メチル酪酸RARECHEM 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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.9
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 103

実験および物理化学的性質

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]

物理化学的性質

融点: -20 °C · <-20 °C
沸点: 210.1 °C · 210.1°C (estimate)
比重(密度): 0.9221 · 0.9221 (rough estimate)
屈折率: 1.432 · 1.4320
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(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の化学物質情報: 2 · Butanoic acid, 2-ethyl-2-methyl- (19889-37-3)

安全と法規制

GHS分類

GHS Classification · 3 件

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.

危険有害性情報

Regulatory Information · 2 件

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Status: No longer Valid Update: 04-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18663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

安全データ

tsca: TSCA listed
毒性: rat,LD50,oral,> 500uL/kg (0.5mL/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. OTS0543350,
hs_code: 2915907098