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Phellandrene
CAS: 99-83-2 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-83-2
Molecular Formula:
C10H16
Molecular Mass:
136.24 g/mol
Names and Synonyms:
Phellandrene
1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-
p-Mentha-1,5-diene
2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene
α-Phellandrene
5-Isopropyl-2-methyl-1,3-cyclohexadiene
Menthadiene
(±)-α-Phellandrene
alpha-Phellandrene
6-Isopropyl-3-methyl-1,3-Cyclohexadiene
Alda-364
2-Methyl-5-propan-2-ylcyclohexa-1,3-diene
Identifiers:
SMILES:
CC1=CCC(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
Key Properties
Boiling Point
172 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.85 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 | 0.85 g/cm³ | CAS Common Chemistry |
| 0.848 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phellandrene | CAS Common Chemistry |
| Boiling Point | 172 °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 | CAS Common Chemistry |
| InChI Key | InChIKey=OGLDWXZKYODSOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | alpha-Phellandrene | CAS Common Chemistry |
| 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 |
