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Database / API & reference standards

API & reference standards

Pentane

Pentane is listed in the API and reference-standard collection. Its represented structure has formula C5H12 and a calculated molecular weight of 72.15 g/mol.

2D chemical structure

Chemical identity

Catalog name
Pentane
Common name
Pentane
Chemical name
pentane
CAS
Not available
SMILES
CCCCC
InChI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChIKey
OFBQJSOFQDEBGM-UHFFFAOYSA-N

Record ID: A48fa6ea8617d

Computed properties

C5H12 Molecular formula
72.151 g/molMolecular weight
72.0939 DaMonoisotopic exact mass
0 ŲTopological polar surface area
2.1965 Calculated LogP (Wildman–Crippen)
25.199 cm³/molMolar refractivity (Wildman–Crippen)
0 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 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 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 weight72.1510.14
Calculated LogP (Wildman–Crippen)2.196546.26
Topological polar surface area00.50
Hydrogen-bond acceptors00.47
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC5H12dimensionless
Molecular weight72.151g/mol
Monoisotopic exact mass72.0939Da
Topological polar surface area0Ų
Calculated LogP (Wildman–Crippen)2.1965dimensionless
Molar refractivity (Wildman–Crippen)25.199cm³/mol
Hydrogen-bond acceptors0count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms5count
Heteroatoms0count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area34.199Ų
Valence electrons32count
Radical electrons0count
Bertz complexity7.5098index
Balaban J2.1906index

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 Pentane

PDE, HBEL and impurity assessment for Pentane

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

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

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 Pentane

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