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Molecule
Triplal
CAS: 68039-49-6 · C9H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68039-49-6
- Molecular Formula
- C9H14O
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
68039-49-6
SMILES
CC1=CC(C)C(C=O)CC1
InChI Key
MZZRKEIUNOYYDF-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3
Names and Synonyms
- Triplal Common Name
- 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- Synonym
- 2,4-Dimethyl-3-cyclohexene-1-carboxaldehyde Synonym
- 2,4-Dimethyl-3-cyclohexenecarboxaldehyde Synonym
- Tripral Synonym
- 2,4-Dimethyl-3-cyclohexenylcarbaldehyde Synonym
- Cyclal C Synonym
- Tricyclal Synonym
- Triplal Synonym
- Ligustral Synonym
- Zestover Synonym
- (Z)-Vertocitral C Synonym
- Nvzhenquan Synonym
- 2,4-Dimethylcyclohex-3-ene-1-carbaldehyde Synonym
- 2,4-Dimethyl-cyclohex-3-enecarbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999998 g/mol | RDKit | |
| Canonical SMILES | O=CC1CCC(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZZRKEIUNOYYDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-90 °C | CAS Common Chemistry |
| Name | Triplal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1776999999999997 | RDKit |
| 2.1777 | RDKit | |
| Molar Refractivity | 41.70900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 138.104465068 g/mol | RDKit |
| Boiling Point | 113-115 °C @ 31 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 = 138.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O.
