Tar acids, methylphenol fraction

CAS 84989-04-8  ·  2C7H8O  ·  MW 216.27 g/mol

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3D model Tar acids, methylphenol fraction, CAS 84989-04-8, molecular formula 2C7H8O, molar mass 216.27 g/mol
About Tar acids, methylphenol fraction

Tar acids, methylphenol fraction is a chemical compound registered under number CAS 84989-04-8, with the molecular formula 2C7H8O, and a molar mass of 216.27 g/mol.

The molecule contains 32 atoms connected by 32 chemical bonds. The full systematic IUPAC name of this compound is 3-methylphenol;4-methylphenol. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 40.5 Ų, 2 donors and 2 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formula2C7H8O
Molar mass216.27 g/mol
IUPAC3-methylphenol;4-methylphenol
SMILESCC1=CC=C(C=C1)O.CC1=CC(=CC=C1)O
InChIKeyPHVAHRJIUQBTHJ-UHFFFAOYSA-N
logP (XLogP3)—
PSA40.5 Ų
HBD / HBA2 / 2
PubChem CIDCID 21829806 ↗
GHS safety

Signal word: Danger

GHS08
GHS08

H350 — May cause cancer

H340 — May cause genetic defects

Scientific literature

Brak articles naukowych dla CAS 84989-04-8 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
EINECS 284-892-9 · EC 284-892-9 · RefChem:891128 · 284-892-9 · 84989-04-8 · m-cresol p-cresol · p-cresol m-cresol · SCHEMBL5509205 · SCHEMBL30606768
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/21829806
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Tar acids, methylphenol fraction (CAS 84989-04-8), 2C7H8O - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-84989-04-8-ENGRAVED · 407,358 △ · 19 MB · SHA-256 89f50233dd48c8d6

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Tar acids, methylphenol fraction (CAS 84989-04-8), 2C7H8O - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-84989-04-8-NORMAL · 13,888 △ · 678 KB · SHA-256 1a6dce5481c25413

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Model
Tar acids, methylphenol fraction · 84989-04-8
InChIKey
PHVAHRJIUQBTHJ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Tar acids, methylphenol fraction (CAS 84989-04-8)
License & provenance record
Tar acids, methylphenol fraction (CAS 84989-04-8) →
MolGod molecule record
Tar acids, methylphenol fraction →
Source data
PubChem CID 21829806 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
1a6dce5481c25413c9fc58d2d8697976c28f8f0cf4d72811e20c85c269c482d3
MD5 (STL)
5de9a216b7485131925da38cc068f0da
Model identifier
MG-STL-84989-04-8
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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