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Molecule
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
Identifiers
CAS Registry Number
121-79-9
SMILES
CCCOC(=O)c1cc(O)c(O)c(O)c1
InChI Key
ZTHYODDOHIVTJV-UHFFFAOYSA-N
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
Names and Synonyms
- Propyl Gallate Synonym
- Benzoic acid, 3,4,5-trihydroxy-, propyl ester Synonym
- Gallic acid, propyl ester Synonym
- Nipa 49 Synonym
- Nipagallin P Synonym
- Progallin P Synonym
- Propyl gallate Synonym
- n-Propyl 3,4,5-trihydroxybenzoate Synonym
- Tenox PG Synonym
- n-Propyl gallate Synonym
- Propyl 3,4,5-trihydroxybenzoate Synonym
- PG Synonym
- Nipanox S 1 Synonym
- Gallic acid n-propyl ester Synonym
- E 310 Synonym
- NSC 2626 Synonym
- Hemostyptin Synonym
- Marupi Gallate Synonym
- Antioxidant PG Synonym
- GAPR Synonym
- 3,4,5-Trihydroxybenzoic acid propyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.201 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 |
| 86.99 Ų | RDKit | |
| LogP | 1.3701999999999999 | RDKit |
| 1.3702 | RDKit | |
| Molar Refractivity | 52.00990000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 212.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 212.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O5.
