ε-ケトヘプタン酸

6-Oxoheptanoic acid

HCID 98810

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3128-07-2
標準SMILES: CC(=O)CCCCC(=O)O
InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
分子式: C7H12O3
平均分子量: 144.17 g/mol
単同位体質量: 144.07864424

名称と識別子

優先名称: 6-Oxoheptanoic acid
IUPAC: 6-oxoheptanoic acid
現地名: ε-ケトヘプタン酸
英語名: 5-Acetylvaleric acid
分子式: C7H12O3
分子量: 144.17

名称と別名

5-Acetylvaleric Acid6-Oxoheptanoic acid3128-07-24U902I8QZONSC-167591DTXSID20953322EINECS 221-512-2NSC 167591RefChem:544240DTXCID401381376221-512-2Heptanoic acid, 6-oxo-

名称をさらに表示

6-ケトエナント酸6-オキソヘプタン酸ε-ケトヘプタン酸5-アセチル吉草酸6-oxoheptanoate6-Ketoenanthic acid5-Acetylpentanoic acid6-Oxoheptanoic acid 98%5-Acetylvaleric acid 96%5-Acetylvaleric acid, 97%, 97%

5-aceto valeric acid6-oxo-heptanoic acidMFCD000514795-Acetylvalericacid6-ketoheptanoic acid6-Oxoheptanoic acid #6-oxo-n-heptanoic acidUNII-4U902I8QZO

データベース識別子

CAS: 3128-07-2
PubChem CID: 98810
DTXSID: DTXSID20953322
ChEBI: CHEBI:179403
UNII: 4U902I8QZO
EC Number: 221-512-2
Nikkaji: J206.099J

物性

構造計算による物性

XLogP: 0.2
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 35 · 35-37 °C (lit.)
沸点: 158 · 158-162 °C/9 mmHg (lit.)
比重(密度): 1.059 g/mL · 1.059 g/mL at 25 °C (lit.)
屈折率: 1.449 · 1.449
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 4.69 · 4.69±0.10(Predicted)
外見: crystalline solid
色: White
水溶解度: 水に溶ける
BRN: 1362931 · 1362931
InChI: InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCC(=O)C
CAS データベース: 3128 · 3128-07-2(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (88.6%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29181990
risk_code: 34
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用5-Acetylvaleric acid, is used as a reagent to synthesize new penicillins containing keto acids as side chains. It is also used to study the various metabolic pathways of 4-hydroxypentanoate and Levulinate. It is also used as an Pharmaceutical intermediate.

一般的な説明6-Oxoheptanoic acid is a monocarboxylic acid with acyl functional group. Mass spectrometric characterization of 6-oxoheptanoic acid by electrospray ionization coupled to a triple quadrupole and TOF analyzer hybrid system has been reported.