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Molecule
Safranal
CAS: 116-26-7 · C10H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-26-7
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
116-26-7
SMILES
CC1=C(C=O)C(C)(C)CC=C1
InChI Key
SGAWOGXMMPSZPB-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
Names and Synonyms
- Safranal Common Name
- 1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl- Synonym
- 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehyde Synonym
- Safranal Synonym
- 2,2,6-Trimethyl-4,6-cyclohexadien-1-aldehyde Synonym
- 2,6,6-Trimethyl-1,3-cyclohexadiene-1-aldehyde Synonym
- 2,6,6-Trimethylcyclohexa-1,3-dienecarboxaldehyde Synonym
- 2,6,6-Trimethylcyclohexa-1,3-diene-1-carbaldehyde Synonym
- 2,6,6-Trimethylcyclohexa-1,3-dienecarbaldehyde Synonym
- 2,3-Dihydro-2,2,6-trimethylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.221 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Safranal | CAS Common Chemistry |
| Boiling Point | 70 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=C(C=CCC1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Safranal | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.4879000000000007 | RDKit |
| 2.4879 | RDKit | |
| 2.6 | chempirical lib | |
| Molar Refractivity | 46.30200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 150.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 150.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
