Valerate

HCID 114781CAS 10023-74-2

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Basic information

Standard SMILES: CCCCC(=O)[O-]
InChIKey: NQPDZGIKBAWPEJ-UHFFFAOYSA-M
Molecular formula: C5H9O2-
Average molar mass: 101.12 g/mol
Monoisotopic mass: 101.06080311

Overview

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.

Names & identifiers

Preferred name: Valerate
IUPAC: pentanoate
English name: pentanoate
Molecular formula: C5H9O2-
Molecular weight: 0

Names & synonyms

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

Show more names

pentanoate

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 40.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: -1
Complexity: 53.6

Chemistry & industry

Additional notes

DefinitionChEBI: 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.