2,2-ジメチル吉草酸

2,2-Dimethylpentanoic acid

HCID 14455CAS 1185-39-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCC(C)(C)C(=O)O
InChIKey: ZRYCZAWRXHAAPZ-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

Alpha,alpha-dimethyl valeric acid is a methyl-branched fatty acid.

名称と識別子

優先名称: 2,2-Dimethylpentanoic acid
IUPAC: 2,2-dimethylpentanoic acid
現地名: 2,2-ジメチル吉草酸
英語名: 2,2-DIMETHYLVALERIC ACID
分子式: C7H14O2
分子量: 130.18

名称と別名

2,2-Dimethylpentanoic acid1185-39-32,2-DIMETHYLVALERIC ACIDPentanoic acid, 2,2-dimethyl-Valeric acid, 2,2-dimethyl-alpha,alpha-Dimethylvaleric acidNSC-6198395233IS466DTXSID70152141RefChem:441487DTXCID5074632214-682-4

名称をさらに表示

2,2-ジメチル吉草酸2,2-ジメチルペンタン酸Nsc61983NEOHEPTANOIC ACIDRARECHEM AH CK 0091TIMTEC-BB SBB007765DimethylvalericacidDIMETHYLVALERIANICACIDa,a-dimethylvalericacid2,2-dimethyl-valericaci2,2-Dimethylpentansαure

MFCD00021686BRN 1747703alpha,alpha-dimethyl valeric acid2,2-Dimethylpentanoic Acid, Pract..alpha.,.alpha.-Dimethylvaleric acid2,2-dimethyl pentanoic acid2,2-dimethyl-pentanoic acid2,2-Dimethylvaleric acid, >=97.0%

データベース識別子

CAS: 1185-39-3
PubChem CID: 14455
DTXSID: DTXSID70152141
ChEMBL: CHEMBL4871957
ChEBI: CHEBI:180000
UNII: 95233IS466
EC Number: 214-682-4
Nikkaji: J203.446H

物性

構造計算による物性

XLogP: 2.1
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: 105

実験および物理化学的性質

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

SpringerMaterials PropertiesDensity

物理化学的性質

融点: -55.77 °C · -55.77°C (estimate)
沸点: 200 · 200-205°C
比重(密度): 0.918 g/mL · 0.918 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.422
闪点: 200 · 200-205°C
貯蔵温度: 2 · 2-8°C
外見: clear liquid
酸解離定数(Pka): 1 · pK1:4.969 (25°C)
色: Colorless to Light yellow to Light orange
BRN: 1747703 · 1747703
InChI: 1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N
SMILES: CCCC(C)(C)C(O)=O
CAS データベース: 1185 · 1185-39-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1C (100%)

安全データ

wgk: 3
rtecs: YV6487500
ridadr: UN 3265 8/PG 3
hs_code: 2915.60.5000
risk_code: 34
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用2,2-Dimethylvaleric acid may be employed as internal standard for the liquid chromatography-mass spectrometric determination of 2,2-dimethylbutyrate (DMB) in rat plasma.

一般的な説明2,2-Dimethylvaleric acid is a branched-chain-fatty acid. It is a structural analog of di-n-propylacetate (DPA).