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3-Decanone
CAS: 928-80-3 | C10H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
928-80-3
Molecular Formula:
C10H20O
Molecular Mass:
156.27 g/mol
Names and Synonyms:
3-Decanone
3-Decanone
Ethyl heptyl ketone
Identifiers:
SMILES:
CCCCCCCC(=O)CC
InChI:
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
Key Properties
Boiling Point
203 °C
CAS Common Chemistry
Melting Point
2.5 °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 | 156.27 g/mol | CAS Common Chemistry |
| 156.26899999999998 g/mol | RDKit | |
| 156.15141526 g/mol | RDKit | |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJLDYKIEURAVBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2.5 °C | CAS Common Chemistry |
| Name | 3-Decanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.3260000000000023 | RDKit |
| Molar Refractivity | 48.67400000000003 | RDKit |
