α-ケトオクタン酸

2-Oxooctanoic acid

HCID 67600CAS 328-51-8

基本情報

標準SMILES: CCCCCCC(=O)C(=O)O
InChIKey: GPPUPQFYDYLTIY-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

2-oxooctanoic acid is a 2-oxo monocarboxylic acid that is octanoic acid carrying an oxo group at position 2. It has a role as a surfactant. It is functionally related to an octanoic acid. It is a conjugate acid of a 2-oxooctanoate.

名称と識別子

優先名称: 2-Oxooctanoic acid
IUPAC: 2-oxooctanoic acid
現地名: α-ケトオクタン酸
英語名: 2-Oxooctanoic acid
分子式: C8H14O3
分子量: 158.2

名称と別名

2-Oxooctanoic acid328-51-8alpha-Ketooctanoic acid2-keto-n-caprylic acidOctanoic acid, 2-oxo-2-Oxocaprylic acidalpha-KETOCAPRYLIC ACID.alpha.-Ketocaprylic acid8C9DFX8ABBNSC-950EINECS 206-331-92-OXO-N-OCTANOIC ACID

名称をさらに表示

2-オキソオクタン酸2-ケトカプリル酸α-ケトオクタン酸2-OXOOCTANIC ACIDα-ketooctanoic acidA-ketooctanoic acidRARECHEM AL BO 10782-Ketocaprylic acid2-Oxooctanoic acid >=99.0% (T)

.ALPHA.-OXOOCTANOIC ACIDCHEBI:173668DTXSID90186468NSC 950RefChem:88940ALPHA-OXOOCTANOIC ACIDDTXCID00108959206-331-9

データベース識別子

CAS: 328-51-8
PubChem CID: 67600
DTXSID: DTXSID90186468
ChEBI: CHEBI:173668
UNII: 8C9DFX8ABB
EC Number: 206-331-9
Nikkaji: J193.749I

物性

構造計算による物性

XLogP: 2.1
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]

Physical DescriptionSolid

物理化学的性質

融点: 33 · 33-36 °C
沸点: 82 °C/0.05 · 82 °C/0.05 mmHg
比重(密度): 1.038 · 1.038±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 2.73 · 2.73±0.54(Predicted)
外見: flakes
BRN: 1757862 · 1757862
InChI: 1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)C(O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.