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4-Undecanone
CAS: 14476-37-0 | C11H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14476-37-0
Molecular Formula:
C11H22O
Molecular Mass:
170.30 g/mol
Names and Synonyms:
4-Undecanone
4-Undecanone
Heptyl propyl ketone
NSC 158509
Identifiers:
SMILES:
CCCCCCCC(=O)CCC
InChI:
InChI=1S/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
106-107 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
4.5 °C
CAS Common Chemistry
Density
0.83 g/cm³
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 | 170.30 g/mol | CAS Common Chemistry |
| 170.29599999999996 g/mol | RDKit | |
| 170.167065324 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8274 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 106-107 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBSLHMOSERBUOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.5 °C | CAS Common Chemistry |
| Name | 4-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 |
| Molar Refractivity | 53.29100000000004 | RDKit |
