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Molecule
4-(1-Methylethyl)Benzeneacetic Acid
CAS: 4476-28-2 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4476-28-2
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
4476-28-2
SMILES
CC(C)c1ccc(CC(=O)O)cc1
InChI Key
RERBQXVRXYCGLT-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
Names and Synonyms
- 4-(1-Methylethyl)Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, 4-(1-methylethyl)- Synonym
- p-Cymene-7-carboxylic acid Synonym
- 4-(1-Methylethyl)benzeneacetic acid Synonym
- p-Isopropylphenylacetic acid Synonym
- 2-(4-Isopropylphenyl)acetic acid Synonym
- 4-(Propan-2-yl)phenylacetic acid Synonym
- 2-(4-Propan-2-ylphenyl)acetic acid Synonym
- 2-[4-(Propan-2-yl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RERBQXVRXYCGLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-40 °C | CAS Common Chemistry |
| Name | 4-(1-Methylethyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4371 | RDKit |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.87080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 170-174 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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| 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.
External Resources
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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
