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Molecule
2,5-Dimethylbenzeneacetic Acid
CAS: 13612-34-5 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13612-34-5
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
13612-34-5
SMILES
Cc1ccc(C)c(CC(=O)O)c1
InChI Key
RUSCTNYOPQOXDJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
Names and Synonyms
- 2,5-Dimethylbenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 2,5-dimethyl- Synonym
- Acetic acid, (2,5-xylyl)- Synonym
- 2,5-Dimethylbenzeneacetic acid Synonym
- 2,5-Dimethylphenylacetic acid Synonym
- 2,5-Xylylacetic acid Synonym
- 2-(2,5-Dimethylphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RUSCTNYOPQOXDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 2,5-Dimethylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.93054 | RDKit |
| 1.9305 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.25580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
