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Molecule
Padimate O
CAS: 21245-02-3 · C17H27NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21245-02-3
- Molecular Formula
- C17H27NO2
- Molecular Mass
- 277.41 g/mol
Identifiers
CAS Registry Number
21245-02-3
SMILES
CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1
InChI Key
WYWZRNAHINYAEF-UHFFFAOYSA-N
InChI
InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3
Names and Synonyms
- Padimate O Synonym
- Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester Synonym
- Benzoic acid, p-(dimethylamino)-, 2-ethylhexyl ester Synonym
- Escalol 507 Synonym
- 2-Ethylhexyl 4-(N,N-dimethylamino)benzoate Synonym
- 2-Ethylhexyl p-(dimethylamino)benzoate Synonym
- Padimate O Synonym
- 2-Ethylhexyl N,N-dimethyl-p-aminobenzoate Synonym
- 2-Ethylhexyl 4-(dimethylamino)benzoate Synonym
- 2-Ethylhexyl p-(N,N-dimethylamino)benzoate Synonym
- Arlatone UVB Synonym
- Eusolex 6007 Synonym
- Quantacure EHA Synonym
- Octyl dimethyl PABA Synonym
- 4-(Dimethylamino)benzoic acid 2-ethylhexyl ester Synonym
- EHDAB Synonym
- Esacure EHA Synonym
- Speedcure EHA Synonym
- Omnirad EHA Synonym
- Genocure EHA Synonym
- ODPABA Synonym
- Chivacure OPD Synonym
- Chemcure EHA Synonym
- Ethylhexyl dimethyl paba Synonym
- Gencure EHA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.41 g/mol | CAS Common Chemistry |
| 277.40799999999996 g/mol | RDKit | |
| 277.408 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Padimate_O | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(CC)CCCC)C1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYWZRNAHINYAEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242.5-243.5 °C | CAS Common Chemistry |
| Name | 4-(Dimethylamino)benzoic acid 2-ethylhexyl ester | CAS Common Chemistry |
| Padimate O | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 4.1258000000000035 | RDKit |
| 4.1258 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 84.35750000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 277.204179104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 277.41 g/mol. Edit any field — others recompute live.
