Basic information
- Standard SMILES
CCCCCCC(=O)[O-]- InChIKey
MNWFXJYAOYHMED-UHFFFAOYSA-M- Molecular formula
- C7H13O2-
- Average molar mass
- 129.18 g/mol
- Monoisotopic mass
- 129.09155465
Names & identifiers
- Preferred name
- Heptanoate
- IUPAC
- heptanoate
- English name
- heptanoate
- Molecular formula
- C7H13O2-
- Molecular weight
- 129.17692
Names & synonyms
HeptanoateHeptanoic acid, ion(1-)7563-37-3CH3-[CH2]5-COO(-)EINECS 231-459-7CHEBI:32362DTXSID101340406CH3-(CH2)5-COO(-)Heptanoic Acid AnionRefChem:783679DTXCID901495780231-459-7
Show more names
Heptanoic acidanion
(7:0)enanthateenanthylateheptoateheptylateoenanthateoenanthylaten-heptanoate
Database identifiers
- CAS
7563-37-3- PubChem CID
- 93052
- DTXSID
DTXSID101340406- ChEMBL
CHEMBL320358- ChEBI
CHEBI:32362- EC Number
- 231-459-7
- Nikkaji
- J307.882E
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 40.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- -1
- Complexity
- 73
Physicochemical properties
- EPA Substance Registry System
- Heptanoic acid, ion(1-) (7563-37-3)
- TSCA
- TSCA listed
Safety & regulation
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
General Manufacturing InformationHeptanoic acid, ion(1-): INACTIVE
Suppliers2 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
Additional notes
DefinitionChEBI: A medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates.
Related reactions
3 records
Linked notes
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