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API & reference standards

Propionic Acid

Propionic Acid is listed in the API and reference-standard collection. Its represented structure has formula C3H6O2 and a calculated molecular weight of 74.08 g/mol.

2D chemical structure

O O H

Chemical identity

Catalog name
Propionic Acid
Common name
Propionic Acid
Chemical name
propanoic acid
CAS
Not available
SMILES
CCC(=O)O
InChI
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
InChIKey
XBDQKXXYIPTUBI-UHFFFAOYSA-N

Record ID: A9048ad7bbda4

Computed properties

C3H6O2 Molecular formula
74.079 g/molMolecular weight
74.0368 DaMonoisotopic exact mass
37.3 ŲTopological polar surface area
0.481 Calculated LogP (Wildman–Crippen)
17.9268 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 2 4 6 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight74.0790.17
Calculated LogP (Wildman–Crippen)0.48118.56
Topological polar surface area37.318.83
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC3H6O2dimensionless
Molecular weight74.079g/mol
Monoisotopic exact mass74.0368Da
Topological polar surface area37.3Ų
Calculated LogP (Wildman–Crippen)0.481dimensionless
Molar refractivity (Wildman–Crippen)17.9268cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms5count
Heteroatoms2count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area30.4249Ų
Valence electrons30count
Radical electrons0count
Bertz complexity40.1577index
Balaban J2.8474index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Propionic Acid

PDE, HBEL and impurity assessment for Propionic Acid

For a substance-specific assessment, request a PDE report for Propionic Acid or explore HBEL derivation for Propionic Acid. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Propionic Acid and qualification of impurities related to Propionic Acid.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Propionic Acid

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