Valerate

HCID 114781CAS 10023-74-2

基本情報

標準SMILES: CCCCC(=O)[O-]
InChIKey: NQPDZGIKBAWPEJ-UHFFFAOYSA-M
分子式: C5H9O2-
平均分子量: 101.12 g/mol
単同位体質量: 101.06080311

概要

Valerate is a short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has a role as a plant metabolite. It is a short-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a valeric acid.

名称と識別子

優先名称: Valerate
IUPAC: pentanoate
英語名: pentanoate
分子式: C5H9O2-
分子量: 0

名称と別名

ValerateValeratesCHEBI:31011PentanoatesRefChem:933897DTXCID6031883DTXSID3058115Pentanoic acid, ion(1-)10023-74-2valerate anionNCGC00181035-01n-Propylacetate

名称をさらに表示

pentanoate

BDBM36182DTXSID10143038NQPDZGIKBAWPEJ-UHFFFAOYSA-MCH3-[CH2]3-COO(-)Q27104189

データベース識別子

CAS: 10023-74-2
PubChem CID: 114781
DTXSID: DTXSID10143038
ChEBI: CHEBI:31011
Nikkaji: J367.324C

物性

構造計算による物性

XLogP: 2
極性表面積: 40.1 Å²
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: 2
重原子数: 7
形式電荷: -1
複雑度: 53.6

化学と産業

補足説明

定義ChEBI: A short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals.