5-オキソヘキサン酸

4-Acetylbutyric acid

HCID 18407CAS 3128-06-1
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(=O)CCCC(=O)O
InChIKey
MGTZCLMLSSAXLD-UHFFFAOYSA-N
分子式
C6H10O3
平均分子量
130.14 g/mol
単同位体質量
130.06299418

概要

5-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, a straight-chain fatty acid, a medium-chain fatty acid and an oxo fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.

名称と識別子

優先名称
4-Acetylbutyric acid
IUPAC
5-oxohexanoic acid
現地名
5-オキソヘキサン酸
英語名
4-acetylbutyric acid
分子式
C6H10O3
分子量
130.14

名称と別名

4-Acetylbutyric acid5-OXOHEXANOIC ACID3128-06-15-Ketohexanoic acidHexanoic acid, 5-oxo-Glurate5-Ketocaproic acid5-oxo-hexanoic acid5-oxocaproic acid5-keto-n-caproic acidgamma-Acetylbutyric aciddelta-Oxocaproic acid
名称をさらに表示
5-オキソヘキサン酸5-オキソカプロン酸δ-ケトヘキサン酸γ-アセチル酪酸4-アセチル酪酸5-ケトカプロン酸γ-アセト酪酸5-ケトヘキサン酸4-アセチル酪酸/ 97+%4-アセチル酪酸, 97%5-OxohexanoateKetohexanoicacid5-oxo-hexanoicaciRARECHEM AL BO 02424-acetylbutyri acid
delta-Ketocaproic acid4-acetyl-butyric acidMFCD00004412.delta.-Oxocaproic acid.delta.-Ketocaproic acid.gamma.-Acetylbutyric acid4-acetyl-butanoic acidRO0W8YUJ2W

データベース識別子

CAS
3128-06-1
PubChem CID
18407
DTXSID
DTXSID9062855
ChEBI
CHEBI:15888
UNII
RO0W8YUJ2W
EC Number
221-511-7
Nikkaji
J56.059F

物性

構造計算による物性

XLogP
-0.3
極性表面積
54.4 Ų
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
4
重原子数
9

実験および物理化学的性質

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

物理化学的性質

融点
13 · 13-14 °C(lit.)
沸点
274 · 274-275 °C(lit.)
比重(密度)
1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.4451(lit.)
闪点
230 °F · >230 °F
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性Liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 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
tsca
TSCA listed
hs_code
29183000
risk_code
36/38
化審法
(2)-1495, (2)-1503
消防法
危-4-3-III

化学と産業

用途と製造

General Manufacturing InformationHexanoic acid, 5-oxo-: INACTIVE
応用分野 · 2 件

使用4-Acetylbutyric acid is used in the synthesis of selective indomethacin analogues for AKR1C3 inhibition in the treatment of castrate-resistant prostate cancer. It is also used to prepare PARP inhibitors for the treatment of cancer.

使用4-Acetylbutyric acid may be used in the preparation of the following compounds:5-hydroxyhexanoic acid6-methyl1-3,4-dihydro-pyran-2-one, precursor for 5-acetyl-tetrahydro-2-(3H)-furanonesubstituted N-aminolactams(±)-5-methyl-δ-valerolactoneCrystal Structure of T.th. HB8 O-acetylserine sulfhydrylase Complexed with 4-Acetylbutyric acid

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
補足説明 · 1 件

定義ChEBI: 4-acetylbutyric acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.

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