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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
Names and Synonyms:
Propylparaben
Benzoic acid, 4-hydroxy-, propyl ester
Aseptoform P
Bonomold OP
p-Hydroxybenzoic acid propyl ester
Nipasol
Paseptol
Preserval P
Propyl Chemosept
Nipasol M
Propylparaben
Propylparasept
Tegosept P
n-Propyl 4-hydroxybenzoate
Propyl 4-hydroxybenzoate
Pulvis conservans
p-Hydroxybenzoic propyl ester
4-Hydroxybenzoic acid propyl ester
Chemocide PK
Propagin
Propyl Butex
Solbrol P
Nipazol
Nipagin P
Nipasol P
Propyl p-hydroxybenzoate
n-Propylparaben
Mekkings P
NSC 23515
NSC 8511
propyl p-oxybenzoate
Paraben P
Tegasept P
Paratexin P
Benzoic acid, p-hydroxy-, propyl ester
Identifiers:
SMILES:
CCCOC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
Key Properties
Boiling Point
102-105 °C
CAS Common Chemistry
Melting Point
96-97 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0630 g/cm3 @ Temp: 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 |
| Molar Refractivity | 48.68030000000003 | RDKit |
