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Perillaldehyde
CAS: 2111-75-3 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2111-75-3
Molecular Formula:
C10H14O
Molecular Weight:
150.22099999999995 g/mol
Names and Synonyms:
Perillaldehyde
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-
Perillaldehyde
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-
4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde
Perilla aldehyde
4-Isopropenyl-1-cyclohexene-1-carboxaldehyde
Perillal
p-Mentha-1,8-dien-7-al
Perillyl aldehyde
4-Isopropenyl-1-cyclohexenecarboxaldehyde
4-(2-Propenyl)-1-cyclohexenecarboxaldehyde
(±)-Perillaldehyde
dl-Perillaldehyde
NSC 138642
1,8-p-Menthadien-7-al
4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde
Perillic aldehyde
Identifiers:
SMILES:
C=C(C)C1CC=C(C=O)CC1
InChI:
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database | |
| cas-boiling-point | 240 °C | Legacy Database | |
| cas-canonical-smile | O=CC1=CCC(C(=C)C)CC1 | Legacy Database | |
| cas-density | 0.9617 g/cm3 @ Temp: 18 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <25 °C | Legacy Database | |
| cas-name | Perillaldehyde | Legacy Database | |
| LogP | 2.4879000000000007 | RDKit | |
| Molecular | Molecular Weight | 150.22099999999995 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 | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 46.30200000000003 | RDKit |
