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Molecule
Perillaldehyde
CAS: 18031-40-8 · C10H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18031-40-8
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
18031-40-8
SMILES
C=C(C)[C@@H]1CC=C(C=O)CC1
InChI Key
RUMOYJJNUMEFDD-SNVBAGLBSA-N
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
Names and Synonyms
- Perillaldehyde Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (4S)- Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, (S)-(-)- Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (S)- Synonym
- (4S)-4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde Synonym
- (-)-Perillaldehyde Synonym
- (4S)-p-Mentha-1,8-dien-7-al Synonym
- (-)-(S)-Perillaldehyde Synonym
- l-Perillaldehyde Synonym
- (S)-(-)-Perillaldehyde Synonym
- (S)-(-)-Perillic aldehyde Synonym
- (-)-Perilla aldehyde Synonym
- (S)-Perillaldehyde Synonym
- L-Perillaldehyde Synonym
- (S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde Synonym
- (S)-4-(Prop-1-En-2-yl)cyclohex-1-enecarbaldehyde Synonym
- (4S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde Synonym
- (4S)-4-Prop-1-en-2-ylcyclohexene-1-carbaldehyde 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.968 g/cm3 @ 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 |
| 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
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MW = 150.22 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
