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NIH 3D
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NIH3D

Toluene - engraved ball-and-stick model (CAS 108-88-3)

Created by
MolGod
Created:
10/10/26
Submitted:
10/10/26
Published:
10/10/26
Engraved ball-and-stick STL of Toluene (CAS 108-88-3), PubChem-computed conformer, coordinates in angstrom
toluene-3d-molecular-model-engraved-cas-108-88-3Engraved ball-and-stick STL of Toluene (CAS 108-88-3), PubChem-computed conformer, coordinates in angstrom

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Engraved ball-and-stick STL of Toluene (CAS 108-88-3), PubChem-computed conformer, coordinates in angstrom

Learn more about NIH 3D workflow outputs

3DPX-023724

Licensing:

CC-BY-SA
How to cite this NIH 3D entry
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Version 1

Category

Small Molecules
Small Molecules
Description

This entry presents Toluene (C7H8; CAS 108-88-3; PubChem CID 1140) as a 3D-printable ball-and-stick model in which every atom carries its engraved element symbol (C, H), so the model can be read without a colour key. Atomic coordinates come from the PubChem-computed 3D conformer (not an experimental crystal structure); coordinates and connectivity are unchanged.

Biological relevance: Toluene is used as a solvent and fuel and is recorded as a developmental and female reproductive toxicant (source: Wikidata Q15779, retrieved 2026-10-10).

Structure at a glance

  • 15 atoms: 7 C, 8 H

  • 15 bonds: 9 single, 6 aromatic

  • One aromatic 6-membered ring

  • No hydrogen-bond donors or acceptors (computed)

  • Fraction of sp3-hybridised (tetrahedral) carbon atoms: 0.14 (computed)

Use in teaching

  • Counting task: students tally the engraved symbols (7 C, 8 H; 15 atoms) and rebuild the formula C7H8 from the model alone.

  • Aromaticity: identify the aromatic ring and the 6 bonds recorded as aromatic.

File and printing

STL mesh of 189,682 triangles, a closed (watertight) single solid. Coordinates are in ångström and STL stores no unit, so scale the model deliberately in your slicer. Measured bounding box: 5.269 × 5.32 × 4.5 Å; at scale factor 10 (1 Å to 10 mm, file read in millimetres) the print measures about 52.7 × 53.2 × 45.0 mm. SHA-256: feab11b67ae900800ebf0d8884f9c2a61675842ce36eeb4750e5db702cc4873a.

Validation

  • InChIKey identical to the PubChem record (PubChem FTP SDF, file dated 2026-10-08): YXFVVABEGXRONW-UHFFFAOYSA-N

  • Molecular formula and hydrogen-bond donor/acceptor counts identical to PubChem

  • Mesh: triangle count in the header equals the actual count; 0 edges not shared by exactly two triangles; 1 connected solid; SHA-256 equal to the published file

Source, licence and identifiers

Full record: molgod.org/molecule/108-88-3 · Licence and provenance record: molgod.org/licenses/stl/108-88-3 · Same file on Wikimedia Commons: File:Toluene-3D-molecular-model-engraved-CAS-108-88-3.stl

  • MolGod ID: MG_139-568-630-43

  • Wikidata: Q15779

  • EC number: 203-625-9

  • ChemSpider ID: 1108

  • IUPAC name: toluene

  • InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N

  • SMILES: Cc1ccccc1

  • Molar mass 92.14 g/mol (exact mass 92.062600255)

Licence: CC BY-SA 4.0 (licence text). Required attribution: "Toluene 3D model by MolGod.org — https://molgod.org/molecule/108-88-3/ — CC BY-SA 4.0".

Source Data Details
Attribution Instructions
3D Printing Instructions