API & reference standards

Ethylcellulose

Ethylcellulose is listed in the API and reference-standard collection under CAS 9004-57-3. Its represented structure has formula C20H38O11 and a calculated molecular weight of 454.51 g/mol.

2D chemical structure

Chemical identity

Catalog name: Ethylcellulose
Common name: Ethylcellulose
Chemical name: Not available
CAS: 9004-57-3
SMILES: CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O
InChI: InChI=1S/C20H38O11/c1-6-26-10-12-16(17(27-7-2)18(28-8-3)20(25-5)30-12)31-19-14(23)13(22)15(24-4)11(9-21)29-19/h11-23H,6-10H2,1-5H3
InChIKey: ZZSNKZQZMQGXPY-UHFFFAOYSA-N
Associated API: Ethylcellulose

Record ID: A7377024ee9c2

Computed properties

C20H38O11 Molecular formula

454.513 g/molMolecular weight

454.2414 DaMonoisotopic exact mass

134.53 Å²Topological polar surface area

-0.9564 Calculated LogP (Wildman–Crippen)

106.4214 cm³/molMolar refractivity (Wildman–Crippen)

11 countHydrogen-bond acceptors

3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 10 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	454.513	79.53
Calculated LogP (Wildman–Crippen)	-0.9564	7.81
Topological polar surface area	134.53	85.96
Hydrogen-bond acceptors	11	94.67
Hydrogen-bond donors	3	81.39
Rotatable bonds (strict)	12	93.56

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C20H38O11	dimensionless
Molecular weight	454.513	g/mol
Monoisotopic exact mass	454.2414	Da
Topological polar surface area	134.53	Å²
Calculated LogP (Wildman–Crippen)	-0.9564	dimensionless
Molar refractivity (Wildman–Crippen)	106.4214	cm³/mol
Hydrogen-bond acceptors	11	count
Hydrogen-bond donors	3	count
Rotatable bonds (strict)	12	count
Heavy atoms	31	count
Heteroatoms	11	count
Rings	2	count
Aromatic rings	0	count
Aliphatic rings	2	count
Saturated rings	2	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	2	count
Saturated heterocycles	2	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	10	count
Unspecified atom stereocenters	10	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	182.9526	Å²
Valence electrons	184	count
Radical electrons	0	count
Bertz complexity	493.7465	index
Balaban J	2.2943	index

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 Ethylcellulose

PDE, HBEL and impurity assessment for Ethylcellulose

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

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

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.

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