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Perillaldehyde
CAS: 18031-40-8 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18031-40-8
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
Perillaldehyde
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (4S)-
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, (S)-(-)-
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (S)-
(4S)-4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde
(-)-Perillaldehyde
(4S)-p-Mentha-1,8-dien-7-al
(-)-(S)-Perillaldehyde
l-Perillaldehyde
(S)-(-)-Perillaldehyde
(S)-(-)-Perillic aldehyde
(-)-Perilla aldehyde
(S)-Perillaldehyde
L-Perillaldehyde
(S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde
(S)-4-(Prop-1-En-2-yl)cyclohex-1-enecarbaldehyde
(4S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
(4S)-4-Prop-1-en-2-ylcyclohexene-1-carbaldehyde
Identifiers:
SMILES:
C=C(C)[C@@H]1CC=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/t10-/m1/s1
Key Properties
Boiling Point
104.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.97 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 | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999995 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.968 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perillaldehyde | CAS Common Chemistry |
| Boiling Point | 104.5 °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/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUMOYJJNUMEFDD-SNVBAGLBSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | (S)-Perillaldehyde | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.30200000000003 | RDKit |
