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Molecule
Padimate A
CAS: 21245-01-2 · C14H21NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21245-01-2
- Molecular Formula
- C14H21NO2
- Molecular Mass
- 235.33 g/mol
Identifiers
CAS Registry Number
21245-01-2
SMILES
CC(C)CCOC(=O)c1ccc(N(C)C)cc1
InChI Key
OFSAUHSCHWRZKM-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3
Names and Synonyms
- Padimate A Synonym
- Benzoic acid, 4-(dimethylamino)-, 3-methylbutyl ester Synonym
- Benzoic acid, p-(dimethylamino)-, isopentyl ester Synonym
- Isopentyl alcohol, p-(dimethylamino)benzoate Synonym
- Isoamyl p-(N,N-dimethylamino)benzoate Synonym
- Escalol 506 Synonym
- Isoamyl p-(dimethylamino)benzoate Synonym
- Isoamyl 4-(dimethylamino)benzoate Synonym
- Spectraban Synonym
- Isopentyl p-dimethylaminobenzoate Synonym
- Padimate A Synonym
- Kayacure DMBI Synonym
- Isopentyl 4-(dimethylamino)benzoate Synonym
- 3-Methylbutyl 4-(dimethylamino)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.33 g/mol | CAS Common Chemistry |
| 235.327 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Padimate_A | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFSAUHSCHWRZKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl 4-(dimethylamino)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.9555000000000016 | RDKit |
| 2.9555 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 70.50650000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 235.157228912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 235.33 g/mol. Edit any field — others recompute live.
