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API & reference standards

Methyl Caprylate

Methyl Caprylate is listed in the API and reference-standard collection. Its represented structure has formula C9H18O2 and a calculated molecular weight of 158.24 g/mol.

2D chemical structure

O O

Chemical identity

Catalog name
Methyl Caprylate
Common name
Methyl Caprylate
Chemical name
methyl octanoate
CAS
Not available
SMILES
CCCCCCCC(=O)OC
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChIKey
JGHZJRVDZXSNKQ-UHFFFAOYSA-N

Record ID: A4afad7edd887

Computed properties

C9H18O2 Molecular formula
158.241 g/molMolecular weight
158.1307 DaMonoisotopic exact mass
26.3 ŲTopological polar surface area
2.5199 Calculated LogP (Wildman–Crippen)
45.392 cm³/molMolar refractivity (Wildman–Crippen)
2 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 4 8 12 16 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 weight158.2417.64
Calculated LogP (Wildman–Crippen)2.519952.52
Topological polar surface area26.310.80
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H18O2dimensionless
Molecular weight158.241g/mol
Monoisotopic exact mass158.1307Da
Topological polar surface area26.3Ų
Calculated LogP (Wildman–Crippen)2.5199dimensionless
Molar refractivity (Wildman–Crippen)45.392cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)6count
Heavy atoms11count
Heteroatoms2count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.8889fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area68.9339Ų
Valence electrons66count
Radical electrons0count
Bertz complexity99.7359index
Balaban J2.955index

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 Methyl Caprylate

PDE, HBEL and impurity assessment for Methyl Caprylate

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

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

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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