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Molecule
Androstenone
CAS: 18339-16-7 · C19H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18339-16-7
- Molecular Formula
- C19H28O
- Molecular Mass
- 272.43 g/mol
Identifiers
CAS Registry Number
18339-16-7
SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChI Key
HFVMLYAGWXSTQI-QYXZOKGRSA-N
InChI
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
Names and Synonyms
- Androstenone Common Name
- Androst-16-en-3-one, (5α)- Synonym
- 5α-Androst-16-en-3-one Synonym
- Androstenone Synonym
- (5α)-Androst-16-en-3-one Synonym
- E 282 Synonym
- 5α-Androst-16-ene-3-one Synonym
- 5α-Androstenone Synonym
- 16,(5α)-Androsten-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.43 g/mol | CAS Common Chemistry |
| 272.432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Androstenone | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC2(C)C(C1)CCC3C4CC=CC4(C)CCC32 | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HFVMLYAGWXSTQI-QYXZOKGRSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Androstenone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.764300000000005 | RDKit |
| 4.7643 | RDKit | |
| Molar Refractivity | 81.25700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8421 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 272.214015516 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
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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 = 272.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28O.
