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Molecule
7-Methoxy-3,7-Dimethyloctanal
CAS: 3613-30-7 · C11H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3613-30-7
- Molecular Formula
- C11H22O2
- Molecular Mass
- 186.30 g/mol
Identifiers
CAS Registry Number
3613-30-7
SMILES
COC(C)(C)CCCC(C)CC=O
InChI Key
IDWULKZGRNHZNR-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3
Names and Synonyms
- 7-Methoxy-3,7-Dimethyloctanal Systematic Name
- Octanal, 7-methoxy-3,7-dimethyl- Synonym
- 7-Methoxy-3,7-dimethyloctanal Synonym
- Methoxydihydrocitronellal Synonym
- 7-Methoxy-3,7-dimethyl-1-octanal Synonym
- 7-Methoxycitronellal Synonym
- Methoxycitronellal Synonym
- 7-Methoxy-6,7-dihydrocitronellal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.30 g/mol | CAS Common Chemistry |
| 186.295 g/mol | RDKit | |
| Canonical SMILES | O=CCC(C)CCCC(OC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDWULKZGRNHZNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Methoxy-3,7-dimethyloctanal | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.806800000000001 | RDKit |
| 2.8068 | RDKit | |
| Molar Refractivity | 54.78400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 186.161979944 g/mol | RDKit |
| Boiling Point | 60 °C @ 0.45 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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MW = 186.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O2.
