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Molecule
Myrac Aldehyde
CAS: 37677-14-8 · C13H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37677-14-8
- Molecular Formula
- C13H20O
- Molecular Mass
- 192.30 g/mol
Identifiers
CAS Registry Number
37677-14-8
SMILES
CC(C)=CCCC1=CCC(C=O)CC1
InChI Key
MQBIZQLCHSZBOI-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3
Names and Synonyms
- Myrac Aldehyde Synonym
- 3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)- Synonym
- 3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-pentenyl)- Synonym
- 4-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carboxaldehyde Synonym
- 1-(4-Methyl-3-pentenyl)-1-cyclohexene-4-carboxaldehyde Synonym
- 1-(4-Methyl-3-pentenyl)-4-formyl-1-cyclohexene Synonym
- 4-(4-Methyl-3-pentenyl)-3-cyclohexenecarboxaldehyde Synonym
- Myrac aldehyde Synonym
- Para-myrac aldehyde Synonym
- Empetaal Synonym
- 4-(4′-Methylpent-3′-enyl)cyclohex-3-enal Synonym
- p-Myrac aldehyde Synonym
- Emfetal Synonym
- 4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde Synonym
- 4-(4-Methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxaldehyde Synonym
- Isohexenyl cyclohexenylcarboxaldehyde Synonym
- Vertomugal Synonym
- 4-(4-Methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.30 g/mol | CAS Common Chemistry |
| 192.302 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.933 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC1CC=C(CCC=C(C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQBIZQLCHSZBOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Myrac aldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6582000000000026 | RDKit |
| 3.6582 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 60.15300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 192.15141526 g/mol | RDKit |
| Boiling Point | 108 °C @ 1.6 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 = 192.30 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O.
