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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
Names and Synonyms:
Lilial
Benzenepropanal, 4-(1,1-dimethylethyl)-α-methyl-
Hydrocinnamaldehyde, p-tert-butyl-α-methyl-
4-(1,1-Dimethylethyl)-α-methylbenzenepropanal
p-tert-Butyl-α-methylhydrocinnamaldehyde
Lilial
α-Methyl-p-tert-butylhydrocinnamaldehyde
3-(4-tert-Butylphenyl)-2-methylpropanal
3-(p-tert-Butylphenyl)isobutylaldehyde
3-(p-tert-Butylphenyl)-2-methylpropionaldehyde
p-tert-Butyl-α-methylhydrocinnamic aldehyde
4-tert-Butyl-α-methylhydrocinnamic aldehyde
(±)-2-Methyl-3-(4-tert-butylphenyl)propanal
PT-Bucinal
NSC 22275
Lilestralis
2-Methyl-3-(4-tert-butylphenyl)propanal
2-[(4-tert-Butylphenyl)methyl]propanal
β-Lilial
Lysmeral
lilestral
Lysmeral Extra
p-tert-Butyl-α-methyldihydrocinnamaldehyde
2-Methyl-3-(p-tert-butylphenyl)propanal
2-(4-tert-Butylbenzyl)propanal
2-(4-tert-Butylbenzyl)propionaldehyde
P-T-Bucinal
Butylphenyl methylpropional
Identifiers:
SMILES:
CC(C=O)Cc1ccc(C(C)(C)C)cc1
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
Key Properties
Boiling Point
95-96 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
106-109 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.31 g/mol | CAS Common Chemistry |
| 204.313 g/mol | RDKit | |
| 204.15141526 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.942 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lilial | CAS Common Chemistry |
| Boiling Point | 95-96 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 64.07400000000004 | RDKit |
