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Molecule
Β-Phellandrene
CAS: 555-10-2 · C10H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-10-2
- Molecular Formula
- C10H16
- Molecular Mass
- 136.24 g/mol
Identifiers
CAS Registry Number
555-10-2
SMILES
C=C1C=CC(C(C)C)CC1
InChI Key
LFJQCDVYDGGFCH-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
Names and Synonyms
- Β-Phellandrene Common Name
- Cyclohexene, 3-methylene-6-(1-methylethyl)- Synonym
- p-Mentha-1(7),2-diene Synonym
- 3-Methylene-6-(1-methylethyl)cyclohexene Synonym
- 3-Isopropyl-6-methylene-1-cyclohexene Synonym
- 4-Isopropyl-1-methylene-2-cyclohexene Synonym
- β-Phellandrene Synonym
- (±)-β-Phellandrene Synonym
- NSC 53044 Synonym
- beta-Phellandrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | β-Phellandrene | CAS Common Chemistry |
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.23799999999997 g/mol | RDKit | |
| 136.238 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8517 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 171.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=C1C=CC(CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFJQCDVYDGGFCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1648000000000023 | RDKit |
| 3.1648 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 45.84200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 136.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 136.24 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
