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Molecule
Testosterone Isocaproate
CAS: 15262-86-9 · C25H38O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15262-86-9
- Molecular Formula
- C25H38O3
- Molecular Mass
- 386.58 g/mol
Identifiers
CAS Registry Number
15262-86-9
SMILES
CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
PPYHLSBUTAPNGT-BKWLFHPQSA-N
InChI
InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
Names and Synonyms
- Testosterone Isocaproate Synonym
- Androst-4-en-3-one, 17-[(4-methyl-1-oxopentyl)oxy]-, (17β)- Synonym
- Testosterone, 4-methylvalerate Synonym
- Valeric acid, 4-methyl-, ester with testosterone Synonym
- (17β)-17-[(4-Methyl-1-oxopentyl)oxy]androst-4-en-3-one Synonym
- Testosterone isocaproate Synonym
- Testosterone 4-methylpentanoate Synonym
- 3-Oxoandrost-4-en-17β-yl isocaproate Synonym
- Testosterone 17-isocaproate Synonym
- NSC 26641 Synonym
- 4-Androstene-17β-ol-3-one isocaproate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.58 g/mol | CAS Common Chemistry |
| 386.57600000000025 g/mol | RDKit | |
| 386.576 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PPYHLSBUTAPNGT-BKWLFHPQSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | Testosterone isocaproate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 5.866300000000007 | RDKit |
| 5.8663 | RDKit | |
| Molar Refractivity | 110.66200000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.84 | RDKit |
| Exact Mass | 386.28209507599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 386.58 g/mol. Edit any field — others recompute live.
