7-ケトカプリル酸

7-Oxooctanoic acid

HCID 26464CAS 14112-98-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)CCCCCC(=O)O
InChIKey: OSAHCBHKCKPJGI-UHFFFAOYSA-N
分子式: C8H14O3
平均分子量: 158.19 g/mol
単同位体質量: 158.09429431

概要

7-keto-n-caprylic acid is a medium-chain fatty acid.

名称と識別子

優先名称: 7-Oxooctanoic acid
IUPAC: 7-oxooctanoic acid
現地名: 7-ケトカプリル酸
英語名: 7-Oxooctanoic acid
分子式: C8H14O3
分子量: 158.2

名称と別名

7-OXOOCTANOIC ACID14112-98-27-Ketooctanoic acidDTXSID10161575RefChem:546623DTXCID0084066237-967-5Octanoic acid, 7-oxo-7-keto-n-caprylic acidMFCD000752717-OXOOCTANOICACID7-oxo-octanoic acid

名称をさらに表示

7-オキソオクタン酸7-ケトカプリル酸7-Ketocaprylic acid7-Oxooctanoic acid 98%

EINECS 237-967-57-Oxooctanoic acid #7-Oxooctanoic acid, 98%SCHEMBL561614CHEBI:180339GEO-02923LMFA01060021AKOS015894268

データベース識別子

CAS: 14112-98-2
PubChem CID: 26464
DTXSID: DTXSID10161575
ChEBI: CHEBI:180339
EC Number: 237-967-5
Nikkaji: J206.103A

物性

構造計算による物性

XLogP: 0.6
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: 6
重原子数: 11
形式電荷: 0
複雑度: 140

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

物理化学的性質

融点: 27 · 27-29 °C(lit.)
沸点: 160 · 160-162 °C4 mm Hg(lit.)
比重(密度): 1.0543 · 1.0543 (rough estimate)
屈折率: 1.431 · 1.4310 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 4.75 · 4.75±0.10(Predicted)
InChI: 1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey: OSAHCBHKCKPJGI-UHFFFAOYSA-N
SMILES: CC(=O)CCCCCC(O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用7-Oxooctanoic acid was employed as test compound to investigate the applicability of high-resolution electrospray ionization mass spectrometry to the measurements of average oxygen to carbon ratio (O/C) in secondary organic aerosols. It may be used in the synthesis of hapten, which was used to obtain antibody for the detection of triacetone triperoxide (an improvised explosive). It may be used in the synthesis of “queen substance” of the honey bee.

一般的な説明7-Oxooctanoic acid is fatty acid formed by the action of acid synthases from acetyl-CoA and malonyl-CoA precursors.