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Molecule
Lilial
CAS: 80-54-6 · C14H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-54-6
- Molecular Formula
- C14H20O
- Molecular Mass
- 204.31 g/mol
Identifiers
CAS Registry Number
80-54-6
SMILES
CC(C=O)Cc1ccc(C(C)(C)C)cc1
InChI Key
SDQFDHOLCGWZPU-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
Names and Synonyms
- Lilial Common Name
- Benzenepropanal, 4-(1,1-dimethylethyl)-α-methyl- Synonym
- Hydrocinnamaldehyde, p-tert-butyl-α-methyl- Synonym
- 4-(1,1-Dimethylethyl)-α-methylbenzenepropanal Synonym
- p-tert-Butyl-α-methylhydrocinnamaldehyde Synonym
- Lilial Synonym
- α-Methyl-p-tert-butylhydrocinnamaldehyde Synonym
- 3-(4-tert-Butylphenyl)-2-methylpropanal Synonym
- 3-(p-tert-Butylphenyl)isobutylaldehyde Synonym
- 3-(p-tert-Butylphenyl)-2-methylpropionaldehyde Synonym
- p-tert-Butyl-α-methylhydrocinnamic aldehyde Synonym
- 4-tert-Butyl-α-methylhydrocinnamic aldehyde Synonym
- (±)-2-Methyl-3-(4-tert-butylphenyl)propanal Synonym
- PT-Bucinal Synonym
- NSC 22275 Synonym
- Lilestralis Synonym
- 2-Methyl-3-(4-tert-butylphenyl)propanal Synonym
- 2-[(4-tert-Butylphenyl)methyl]propanal Synonym
- β-Lilial Synonym
- Lysmeral Synonym
- lilestral Synonym
- Lysmeral Extra Synonym
- p-tert-Butyl-α-methyldihydrocinnamaldehyde Synonym
- 2-Methyl-3-(p-tert-butylphenyl)propanal Synonym
- 2-(4-tert-Butylbenzyl)propanal Synonym
- 2-(4-tert-Butylbenzyl)propionaldehyde Synonym
- P-T-Bucinal Synonym
- Butylphenyl methylpropional Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.31 g/mol | CAS Common Chemistry |
| 204.313 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.942 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lilial | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)CC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDQFDHOLCGWZPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-109 °C | CAS Common Chemistry |
| Name | Lilial | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.361600000000002 | RDKit |
| 3.3616 | RDKit | |
| Molar Refractivity | 64.07400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 204.15141526 g/mol | RDKit |
| Boiling Point | 95-96 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 204.31 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O.
