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4-(1-Methylethyl)Benzeneacetic Acid
CAS: 4476-28-2 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4476-28-2
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
4-(1-Methylethyl)Benzeneacetic Acid
Benzeneacetic acid, 4-(1-methylethyl)-
p-Cymene-7-carboxylic acid
4-(1-Methylethyl)benzeneacetic acid
p-Isopropylphenylacetic acid
2-(4-Isopropylphenyl)acetic acid
4-(Propan-2-yl)phenylacetic acid
2-(4-Propan-2-ylphenyl)acetic acid
2-[4-(Propan-2-yl)phenyl]acetic acid
Identifiers:
SMILES:
CC(C)c1ccc(CC(=O)O)cc1
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)
Key Properties
Boiling Point
170-174 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
38-40 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Boiling Point | 170-174 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 51.87080000000003 | RDKit |
