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Molecule
2-Methylundecanal
CAS: 110-41-8 · C12H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-41-8
- Molecular Formula
- C12H24O
- Molecular Mass
- 184.32 g/mol
Identifiers
CAS Registry Number
110-41-8
SMILES
CCCCCCCCCC(C)C=O
InChI Key
NFAVNWJJYQAGNB-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
Names and Synonyms
- 2-Methylundecanal Synonym
- Undecanal, 2-methyl- Synonym
- 2-Methylundecanal Synonym
- Methyl n-nonyl acetaldehyde Synonym
- Methylnonylacetaldehyde Synonym
- 2-Methyl-1-undecanal Synonym
- Aldehyde M.N.A. Synonym
- NSC 46127 Synonym
- Aldehyde C-12 MNA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.32 g/mol | CAS Common Chemistry |
| 184.323 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.836 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylundecanal | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFAVNWJJYQAGNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylundecanal | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.962100000000003 | RDKit |
| 3.9621 | RDKit | |
| 4.34 | chempirical lib | |
| Molar Refractivity | 57.83800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 184.182715388 g/mol | RDKit |
| Boiling Point | 119-122 °C @ 16 Torr | CAS Common Chemistry |
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 = 184.32 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O.
