Back to Search
(-)-Α-Phellandrene
CAS: 4221-98-1 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4221-98-1
Molecular Formula:
C10H16
Molecular Mass:
136.24 g/mol
Names and Synonyms:
(-)-Α-Phellandrene
1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (5R)-
p-Mentha-1,5-diene, (R)-(-)-
1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (R)-
p-Mentha-1,5-diene, (-)-
(5R)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene
(-)-α-Phellandrene
l-α-Phellandrene
α-Phellandrene, (-)-
(-)-(R)-α-Phellandrene
(R)-(-)-α-Phellandrene
(R)-α-Phellandrene
(R)-α-Phellandrene
(5R)-2-Methyl-5-propan-2-ylcyclohexa-1,3-diene
(R)-5-Isopropyl-2-methylcyclohexa-1,3-diene
Identifiers:
SMILES:
CC1=CC[C@H](C(C)C)C=C1
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
Key Properties
Boiling Point
173-175 °C
CAS Common Chemistry
Density
0.84 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 | 136.24 g/mol | CAS Common Chemistry |
| 136.238 g/mol | RDKit | |
| 136.125200512 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8358 g/cm3 @ Temp: 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 |
| Molar Refractivity | 45.84200000000003 | RDKit |
