Back to Search
Molecule
Propylparaben
CAS: 94-13-3 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-13-3
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
94-13-3
SMILES
CCCOC(=O)c1ccc(O)cc1
InChI Key
QELSKZZBTMNZEB-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
Names and Synonyms
- Propylparaben Synonym
- Benzoic acid, 4-hydroxy-, propyl ester Synonym
- Aseptoform P Synonym
- Bonomold OP Synonym
- p-Hydroxybenzoic acid propyl ester Synonym
- Nipasol Synonym
- Paseptol Synonym
- Preserval P Synonym
- Propyl Chemosept Synonym
- Nipasol M Synonym
- Propylparaben Synonym
- Propylparasept Synonym
- Tegosept P Synonym
- n-Propyl 4-hydroxybenzoate Synonym
- Propyl 4-hydroxybenzoate Synonym
- Pulvis conservans Synonym
- p-Hydroxybenzoic propyl ester Synonym
- 4-Hydroxybenzoic acid propyl ester Synonym
- Chemocide PK Synonym
- Propagin Synonym
- Propyl Butex Synonym
- Solbrol P Synonym
- Nipazol Synonym
- Nipagin P Synonym
- Nipasol P Synonym
- Propyl p-hydroxybenzoate Synonym
- n-Propylparaben Synonym
- Mekkings P Synonym
- NSC 23515 Synonym
- NSC 8511 Synonym
- propyl p-oxybenzoate Synonym
- Paraben P Synonym
- Tegasept P Synonym
- Paratexin P Synonym
- Benzoic acid, p-hydroxy-, propyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0630 g/cm3 @ 102 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propylparaben | CAS Common Chemistry |
| Boiling Point | 102-105 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QELSKZZBTMNZEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | Propylparaben | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9589999999999999 | RDKit |
| 1.959 | RDKit | |
| Molar Refractivity | 48.68030000000003 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
Convert
Quick conversion
MW = 180.20 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
