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Molecule
4-(1-Methylethoxy)Benzoic Acid
CAS: 13205-46-4 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13205-46-4
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
13205-46-4
SMILES
CC(C)Oc1ccc(C(=O)O)cc1
InChI Key
ZVERWTXKKWSSHH-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
Names and Synonyms
- 4-(1-Methylethoxy)Benzoic Acid Systematic Name
- Benzoic acid, 4-(1-methylethoxy)- Synonym
- Benzoic acid, p-isopropoxy- Synonym
- 4-(1-Methylethoxy)benzoic acid Synonym
- 4-Isopropoxybenzoic acid Synonym
- 4-(Isopropyloxy)benzoic acid Synonym
- p-Isopropoxybenzoic acid Synonym
- 4-(2-Propyloxy)benzoic acid Synonym
- NSC 16646 Synonym
- 4-[(Propan-2-yl)oxy]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZVERWTXKKWSSHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | 4-(1-Methylethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.1719999999999997 | RDKit |
| 2.172 | RDKit | |
| Molar Refractivity | 49.16530000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
