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Safranal
CAS: 116-26-7 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-26-7
Molecular Formula:
C10H14O
Molecular Weight:
150.221 g/mol
Names and Synonyms:
Safranal
2,3-Dihydro-2,2,6-trimethylbenzaldehyde
2,6,6-Trimethylcyclohexa-1,3-dienecarbaldehyde
2,6,6-Trimethylcyclohexa-1,3-diene-1-carbaldehyde
2,6,6-Trimethylcyclohexa-1,3-dienecarboxaldehyde
2,6,6-Trimethyl-1,3-cyclohexadiene-1-aldehyde
2,2,6-Trimethyl-4,6-cyclohexadien-1-aldehyde
Safranal
2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehyde
1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-
Identifiers:
SMILES:
CC1=C(C=O)C(C)(C)CC=C1
InChI:
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Safranal | Legacy Database | |
| cas-boiling-point | 70 °C | Legacy Database | |
| cas-canonical-smile | O=CC1=C(C=CCC1(C)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <25 °C | Legacy Database | |
| cas-name | Safranal | Legacy Database | |
| wikipedia-name | Safranal | Legacy Database | |
| LogP | 2.4879000000000007 | RDKit | |
| Molecular | Molecular Weight | 150.221 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 46.30200000000003 | RDKit |
