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Molecule
3,5-Dimethyl-4-(Phenylmethoxy)Benzaldehyde
CAS: 144896-51-5 · C16H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144896-51-5
- Molecular Formula
- C16H16O2
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
144896-51-5
SMILES
Cc1cc(C=O)cc(C)c1OCc1ccccc1
InChI Key
GSYUTKRSEZMBNC-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O2/c1-12-8-15(10-17)9-13(2)16(12)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
Names and Synonyms
- 3,5-Dimethyl-4-(Phenylmethoxy)Benzaldehyde Synonym
- Benzaldehyde, 3,5-dimethyl-4-(phenylmethoxy)- Synonym
- 3,5-Dimethyl-4-(phenylmethoxy)benzaldehyde Synonym
- 4-Benzyloxy-3,5-dimethylbenzaldehyde Synonym
- 3,5-Dimethyl-4-benzyloxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.302 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C(OCC=2C=CC=CC2)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O2/c1-12-8-15(10-17)9-13(2)16(12)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSYUTKRSEZMBNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-(phenylmethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.6949400000000026 | RDKit |
| 3.6949 | RDKit | |
| Molar Refractivity | 72.07750000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 240.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 240.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O2.
