Acetate

Athanor · official

C₂H₃O₂- · 59.04 g/mol

Also called ethanoate, AcO-, E262

Inorganic

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: acetate
Synonyms: ethanoate, AcO-, E262
+ 34 more
Acetate Ion, Acetic acid, ion(1-), Acetate ions, Acetate anion, Acetoxy ion, Acetic acid anion, Acetate ion (1-), 569DQM74SC, Natriumazetat, Shotgun, monoacetate, (C2 H3 O)2-, Acetate Standard: CH3CO2- @ 1000 microg/mL in H2O, UNII-569DQM74SC, racemic acetate, acetyl hydroxide, Acetic cid glacial, ACETATE [VANDF], 63 - Acetate & Iodide, 100 - Acetate and Iodide, DTXSID1037694, CHEBI:30089, BDBM50159793, CMC_13391, Ion Chromatography Anion Std acetate, STL282721, AKOS022101130, DB14511, Acetate - CH3CO2(-) @1000microg/mL, NS00114706, USP Solution Acetate Buffer TS Conforms to USP, Q9154808, Acetate Standard: CH3CO2- @ 10000 microg/mL in H2O, Ion Chromatography Anion Std acetate 1mg/mL (1000 ppm)
Molecular formula: C₂H₃O₂-
Empirical formula: C₂H₃O₂
Molecular weight: 59.04 g/mol
Exact mass: 59.01330
CAS number: 71-50-1
PubChem CID: 175
Canonical SMILES: CC(=O)[O-]
Isomeric SMILES: CC(=O)[O-]
InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 0
TPSA (Å²): 40.1
Formal charge: -1
XLogP3: 0.4 PubChem
Complexity: 25 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C40.68%
H5.12%
O54.19%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -1.24 Crippen (Wildman and Crippen 1999)
log S (water solubility): 0.58 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.07 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 59.04
log P ≤ 5 (Crippen): -1.24
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: RR Scientific, Alfa Chemistry, LGC Standards.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.