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Molecule
3-Undecanone
CAS: 2216-87-7 · C11H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2216-87-7
- Molecular Formula
- C11H22O
- Molecular Mass
- 170.30 g/mol
Identifiers
CAS Registry Number
2216-87-7
SMILES
CCCCCCCCC(=O)CC
InChI Key
YNMZZHPSYMOGCI-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3
Names and Synonyms
- 3-Undecanone Systematic Name
- 3-Undecanone Synonym
- Ethyl octyl ketone Synonym
- NSC 158429 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.30 g/mol | CAS Common Chemistry |
| 170.296 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8272 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNMZZHPSYMOGCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | 3-Undecanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.7161000000000026 | RDKit |
| 3.7161 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 53.29100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 170.167065324 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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Quick conversion
MW = 170.30 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O.
