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API & reference standards

Triacetin

Triacetin is listed in the API and reference-standard collection under CAS 102-76-1. Its represented structure has formula C9H14O6 and a calculated molecular weight of 218.21 g/mol.

2D chemical structure

O O O O O O

Chemical identity

Catalog name
Triacetin
Common name
Triacetin
Chemical name
2,3-diacetyloxypropyl acetate
CAS
102-76-1
SMILES
CC(=O)OCC(COC(C)=O)OC(C)=O
InChI
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChIKey
URAYPUMNDPQOKB-UHFFFAOYSA-N

Record ID: A450978f58d13

Computed properties

C9H14O6 Molecular formula
218.205 g/molMolecular weight
218.079 DaMonoisotopic exact mass
78.9 ŲTopological polar surface area
0.0443 Calculated LogP (Wildman–Crippen)
48.82 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
0 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 3 6 9 12 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 weight218.20521.98
Calculated LogP (Wildman–Crippen)0.044314.49
Topological polar surface area78.957.28
Hydrogen-bond acceptors675.83
Hydrogen-bond donors011.28
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H14O6dimensionless
Molecular weight218.205g/mol
Monoisotopic exact mass218.079Da
Topological polar surface area78.9Ų
Calculated LogP (Wildman–Crippen)0.0443dimensionless
Molar refractivity (Wildman–Crippen)48.82cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors0count
Rotatable bonds (strict)5count
Heavy atoms15count
Heteroatoms6count
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 area87.484Ų
Valence electrons86count
Radical electrons0count
Bertz complexity228.9871index
Balaban J3.9922index

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 Triacetin

PDE, HBEL and impurity assessment for Triacetin

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

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

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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.

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