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Dodecyl Gallate
CAS: 1166-52-5 | C19H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1166-52-5
Molecular Formula:
C19H30O5
Molecular Mass:
338.44 g/mol
Names and Synonyms:
Dodecyl Gallate
Benzoic acid, 3,4,5-trihydroxy-, dodecyl ester
Gallic acid, dodecyl ester
Dodecyl gallate
Lauryl gallate
Nipagallin LA
Progallin LA
Lauryl 3,4,5-trihydroxybenzoate
Dodecyl 3,4,5-trihydroxybenzoate
Gallic acid lauryl ester
NSC 133463
E 312
Identifiers:
SMILES:
CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
Key Properties
Melting Point
96.5-97 °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 | 338.44 g/mol | CAS Common Chemistry |
| 338.444 g/mol | RDKit | |
| 338.20932406 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dodecyl_gallate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCCCCC)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPWFJAMTCNSJKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5-97 °C | CAS Common Chemistry |
| Name | Dodecyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 4.881100000000007 | RDKit |
| Molar Refractivity | 93.56290000000004 | RDKit |
