Back to Search
Molecule
3,5-Diisopropylsalicylic Acid
CAS: 2215-21-6 · C13H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2215-21-6
- Molecular Formula
- C13H18O3
- Molecular Mass
- 222.28 g/mol
Identifiers
CAS Registry Number
2215-21-6
SMILES
CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1
InChI Key
XUFUYOGWFZSHGE-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)
Names and Synonyms
- 3,5-Diisopropylsalicylic Acid Systematic Name
- Benzoic acid, 2-hydroxy-3,5-bis(1-methylethyl)- Synonym
- Salicylic acid, 3,5-diisopropyl- Synonym
- 2-Hydroxy-3,5-bis(1-methylethyl)benzoic acid Synonym
- 3,5-Diisopropylsalicylic acid Synonym
- 3,5-Diisopropyl-2-hydroxybenzoic acid Synonym
- 2-Hydroxy-3,5-diisopropylbenzoic acid Synonym
- 2-Hydroxy-3,5-bis(propan-2-yl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.28 g/mol | CAS Common Chemistry |
| 222.28399999999996 g/mol | RDKit | |
| 222.284 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1O)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=XUFUYOGWFZSHGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118.5 °C | CAS Common Chemistry |
| Name | 3,5-Diisopropylsalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.337200000000002 | RDKit |
| 3.3372 | RDKit | |
| Molar Refractivity | 63.24410000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 222.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 222.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O3.
