基本情報
- CAS
151-33-7- 標準SMILES
CCCCCC(=O)[O-]- InChIKey
FUZZWVXGSFPDMH-UHFFFAOYSA-M- 分子式
- C6H11O2-
- 平均分子量
- 115.15 g/mol
概要
Hexanoate is a short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has a role as a plant metabolite and a human metabolite. It is a short-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 6:0. It is a conjugate base of a hexanoic acid.
名称と識別子
- 優先名称
- Hexanoate
- IUPAC
- hexanoate
名称と別名
Hexanoatecaproatebutylacetatehexoatecapronatehexylatepentylformaten-caproaten-hexoaten-hexylate1-hexanoate1-pentanecarboxylate
名称をさらに表示
CHEBI:17120RefChem:922932n-hexanoateHexanoate anion151-33-7Hexanoic acid, ion(1-)a hexonic acidpentanecarboxylate
データベース識別子
- CAS
151-33-7- PubChem CID
- 4398339
- ChEMBL
CHEMBL14184- ChEBI
CHEBI:17120- Nikkaji
- J215.967H
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 40.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 8
- 形式電荷
- -1
- 複雑度
- 63.4
安全と法規制
毒性情報
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
化学と産業
用途と製造
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
関連反応
13 件
化合物ノート
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