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Propyl Gallate
CAS: 121-79-9 | C10H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-79-9
Molecular Formula:
C10H12O5
Molecular Mass:
212.20 g/mol
Names and Synonyms:
Propyl Gallate
Benzoic acid, 3,4,5-trihydroxy-, propyl ester
Gallic acid, propyl ester
Nipa 49
Nipagallin P
Progallin P
Propyl gallate
n-Propyl 3,4,5-trihydroxybenzoate
Tenox PG
n-Propyl gallate
Propyl 3,4,5-trihydroxybenzoate
PG
Nipanox S 1
Gallic acid n-propyl ester
E 310
NSC 2626
Hemostyptin
Marupi Gallate
Antioxidant PG
GAPR
3,4,5-Trihydroxybenzoic acid propyl ester
Identifiers:
SMILES:
CCCOC(=O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
Key Properties
Melting Point
130 °C
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 | 212.20 g/mol | CAS Common Chemistry |
| 212.201 g/mol | RDKit | |
| 212.068473484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propyl_gallate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTHYODDOHIVTJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Propyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 1.3701999999999999 | RDKit |
| Molar Refractivity | 52.00990000000003 | RDKit |
