2,2-ジメチルヘキサン酸

2,2-Dimethylhexanoic Acid

HCID 163217

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 813-72-9
標準SMILES: CCCCC(C)(C)C(=O)O
InChIKey: YTTWDTVYXAEAJA-UHFFFAOYSA-N
分子式: C8H16O2
平均分子量: 144.21 g/mol
単同位体質量: 144.11502975

概要

2,2-dimethyl-hexanoic acid is a medium-chain fatty acid.

名称と識別子

優先名称: 2,2-Dimethylhexanoic Acid
IUPAC: 2,2-dimethylhexanoic acid
現地名: 2,2-ジメチルヘキサン酸
英語名: 2,2-DIMETHYLHEXANOIC ACID
分子式: C8H16O2
分子量: 144.21

名称と別名

2,2-Dimethylhexanoic acid813-72-9YTTWDTVYXAEAJA-UHFFFAOYSA-DTXSID00276526RefChem:441428DTXCID70208036671-451-4InChI=1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)2,2-dimethyl-hexanoic acidHexanoic acid,2,2-dimethyl-MFCD00965097dimethylhexanoic acid

名称をさらに表示

2,2-ジメチルヘキサン酸2,2-ジメチルヘキサン酸, 94%NEOOCTANOIC ACID2,2-Dimethylcaproic acidBempedoic Acid Impurity 182,2-Dimethylhexanoicacid98%2,2-DimethylhexanoicAcid>Hexanoic acid, 2,2-dimethyl-2,2-Dimethylhexanoicacid,94%2,2-Dimethylhexanoic acid 98%

dimethyl-hexanoic acid2,2-Dimethylhexanoic acid #Hexanoic acid,2,2-Dimethyl-hexanoic Acid; ?,?-Dimethyl-caproic Acid; 2,2-Dimethylhexanoic AcidLMFA01020150FT-0609275SCHEMBL249872Hexanoic acid, 2,2-dimethyl-

データベース識別子

CAS: 813-72-9
PubChem CID: 163217
DTXSID: DTXSID00276526
ChEBI: CHEBI:179958
EC Number: 671-451-4
Nikkaji: J782.481E

物性

構造計算による物性

XLogP: 2.6
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: 4
重原子数: 10
形式電荷: 0
複雑度: 116

実験および物理化学的性質

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

物理化学的性質

融点: -21.25 °C · -21.25°C (estimate)
沸点: 216 · 216-220°C
比重(密度): 0 · 0,913 g/cm3
屈折率: 1.427 · 1.4270
闪点: 216 · 216-220°C
貯蔵温度: Store at room temperature
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly)
酸解離定数(Pka): 4.86 · 4.86±0.45(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
BRN: 1749961 · 1749961
CAS データベース: 813 · 813-72-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H290 (11.1%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.