Back to Search
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
Names and Synonyms:
Androstenone
Androst-16-en-3-one, (5α)-
5α-Androst-16-en-3-one
Androstenone
(5α)-Androst-16-en-3-one
E 282
5α-Androst-16-ene-3-one
5α-Androstenone
16,(5α)-Androsten-3-one
Identifiers:
SMILES:
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
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
Key Properties
Melting Point
102 °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 | 272.43 g/mol | CAS Common Chemistry |
| 272.432 g/mol | RDKit | |
| 272.214015516 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 |
| Molar Refractivity | 81.25700000000005 | RDKit |
