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Molecule
Isopropylparaben
CAS: 4191-73-5 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4191-73-5
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
4191-73-5
SMILES
CC(C)OC(=O)c1ccc(O)cc1
InChI Key
CMHMMKSPYOOVGI-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
Names and Synonyms
- Isopropylparaben Common Name
- Benzoic acid, 4-hydroxy-, 1-methylethyl ester Synonym
- Benzoic acid, p-hydroxy-, isopropyl ester Synonym
- p-Hydroxybenzoic acid isopropyl ester Synonym
- Isopropyl p-hydroxybenzoate Synonym
- Isopropyl 4-hydroxybenzoate Synonym
- Isopropylparaben Synonym
- 4-Hydroxybenzoic acid isopropyl ester 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropylparaben | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMHMMKSPYOOVGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropylparaben | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9574 | RDKit |
| Molar Refractivity | 48.65830000000003 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
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
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
