Molecule

pentanoic acid

Chemical Information

Molecular Image

InChI	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
SMILES	CCCCC(=O)O
InChI Key	NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Exact Mass	102.133 g/mol

15 Related Dataset(s) ⌄

13C nuclear magnetic resonance spectroscopy (13C NMR)

1H nuclear magnetic resonance spectroscopy (1H NMR)

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

1H--1H correlation spectroscopy (1H-1H COSY)

Pentanoic acid; LC-ESI-IT; MS2; m/z: 101.2; [M-H]-

Pentanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Pentanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Pentanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Pentanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Pentanoic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Propylacetic acid, 1-Butanecarboxylic acid, Valerate, Valerianic acid, Carboxylic Acid C5, n-Valeric acid, Pentanoic acid, Pentanoate, Pentane Acid; LC-ESI-QQ; MS2

Propylacetic acid, 1-Butanecarboxylic acid, Valerate, Valerianic acid, Carboxylic Acid C5, n-Valeric acid, Pentanoic acid, Pentanoate, Pentane Acid; LC-ESI-QQ; MS2

VALERIC ACID; EI-B; MS

VALERIC ACID; EI-B; MS

Metadata Information

Field	Value
NFDI4Chem Molecule ID	nfdi4chem-mol39168
Source
Alternate Name

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
DB02406	drugbank
CHEBI:17418	chebi
LMFA01010005	lipidmaps
LEA	rcsb_pdb
PEI	rcsb_pdb
CHEMBL268736	chembl
5886	surechembl
7991	pubchem
GZK92PJM7B	fdasrs
1061	gtopdb
PD008360	probes_and_drugs
VALRAC	CCDC
101794	brenda
101795	brenda
12618	brenda
12653	brenda
1541	brenda
2040	brenda
31679	brenda
4577	brenda
LEA	pdbe
HMDB0000892	hmdb
DTXSID7021655	comptox
FDB003230	foodb
Molport-001-780-113	molport
The data in this table is sourced from UniChem at EBI.