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Undecanal
CAS: 112-44-7 | C11H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-44-7
Molecular Formula:
C11H22O
Molecular Mass:
170.30 g/mol
Names and Synonyms:
Undecanal
Undecanal
Hendecanal
Hendecanaldehyde
Undecyl aldehyde
n-Undecyl aldehyde
Undecylic aldehyde
n-Undecanal
Undecanaldehyde
α-Undecanone
1-Undecanal
Undecanylaldehyde
NSC 22578
Identifiers:
SMILES:
CCCCCCCCCCC=O
InChI:
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
Key Properties
Boiling Point
101-103 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
-4 °C
CAS Common Chemistry
Density
0.86 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 |
| 170.296 g/mol | RDKit | |
| 170.167065324 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8609 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Undecanal | CAS Common Chemistry |
| Boiling Point | 101-103 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMPQYAYAQWNLME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -4 °C | CAS Common Chemistry |
| Name | Undecanal | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.7161000000000026 | RDKit |
| Molar Refractivity | 53.29100000000004 | RDKit |
