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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 Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
2111-75-3
SMILES
C=C(C)C1CC=C(C=O)CC1
InChI Key
RUMOYJJNUMEFDD-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
Names and Synonyms
- Perillaldehyde Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)- Synonym
- Perillaldehyde Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl- Synonym
- 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde Synonym
- Perilla aldehyde Synonym
- 4-Isopropenyl-1-cyclohexene-1-carboxaldehyde Synonym
- Perillal Synonym
- p-Mentha-1,8-dien-7-al Synonym
- Perillyl aldehyde Synonym
- 4-Isopropenyl-1-cyclohexenecarboxaldehyde Synonym
- 4-(2-Propenyl)-1-cyclohexenecarboxaldehyde Synonym
- (±)-Perillaldehyde Synonym
- dl-Perillaldehyde Synonym
- NSC 138642 Synonym
- 1,8-p-Menthadien-7-al Synonym
- 4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde Synonym
- Perillic aldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999995 g/mol | RDKit | |
| 150.221 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9617 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CCC(C(=C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Perillaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4879000000000007 | RDKit |
| 2.4879 | RDKit | |
| 2.6 | chempirical lib | |
| Molar Refractivity | 46.30200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 150.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C10H14O.
