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Molecule
Perillic Acid
CAS: 7694-45-3 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7694-45-3
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
7694-45-3
SMILES
C=C(C)C1CC=C(C(=O)O)CC1
InChI Key
CDSMSBUVCWHORP-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)
Names and Synonyms
- Perillic Acid Synonym
- 1-Cyclohexene-1-carboxylic acid, 4-(1-methylethenyl)- Synonym
- 1-Cyclohexene-1-carboxylic acid, 4-isopropenyl- Synonym
- Perillic acid Synonym
- 4-(1-Methylethenyl)-1-cyclohexene-1-carboxylic acid Synonym
- 4-Isopropenyl-1-cyclohexene-1-carboxylic acid Synonym
- (±)-Perrillic acid Synonym
- 4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CCC(C(=C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Perillic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.3736000000000006 | RDKit |
| 2.3736 | RDKit | |
| 2.31 | chempirical lib | |
| Molar Refractivity | 47.873800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
| Boiling Point | 164-165 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
