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Molecule
(-)-Α-Phellandrene
CAS: 4221-98-1 · C10H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4221-98-1
- Molecular Formula
- C10H16
- Molecular Mass
- 136.24 g/mol
Identifiers
CAS Registry Number
4221-98-1
SMILES
CC1=CC[C@H](C(C)C)C=C1
InChI Key
OGLDWXZKYODSOB-SNVBAGLBSA-N
InChI
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1
Names and Synonyms
- (-)-Α-Phellandrene Common Name
- 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (5R)- Synonym
- p-Mentha-1,5-diene, (R)-(-)- Synonym
- 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (R)- Synonym
- p-Mentha-1,5-diene, (-)- Synonym
- (5R)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene Synonym
- (-)-α-Phellandrene Synonym
- l-α-Phellandrene Synonym
- α-Phellandrene, (-)- Synonym
- (-)-(R)-α-Phellandrene Synonym
- (R)-(-)-α-Phellandrene Synonym
- (R)-α-Phellandrene Synonym
- (R)-α-Phellandrene Synonym
- (5R)-2-Methyl-5-propan-2-ylcyclohexa-1,3-diene Synonym
- (R)-5-Isopropyl-2-methylcyclohexa-1,3-diene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.238 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8358 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 173-175 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC(CC=C1C)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,7H2,1-3H3/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OGLDWXZKYODSOB-SNVBAGLBSA-N | CAS Common Chemistry |
| Name | (-)-α-Phellandrene | 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
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 = 136.24 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
