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(-)-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 Weight:
136.238 g/mol
Names and Synonyms:
(-)-Α-Phellandrene
(R)-5-Isopropyl-2-methylcyclohexa-1,3-diene
(5R)-2-Methyl-5-propan-2-ylcyclohexa-1,3-diene
(R)-α-Phellandrene
(R)-α-Phellandrene
(R)-(-)-α-Phellandrene
(-)-(R)-α-Phellandrene
α-Phellandrene, (-)-
l-α-Phellandrene
(-)-α-Phellandrene
(5R)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene
p-Mentha-1,5-diene, (-)-
1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (R)-
p-Mentha-1,5-diene, (R)-(-)-
1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (5R)-
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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.238 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 3.1648000000000023 | RDKit |
molecular_mass | 136.24 g/mol | Legacy Database |
density | 0.84 g/cm³ | Legacy Database |
cas-boiling-point | 173-175 °C None | Legacy Database |
cas-canonical-smile | C1=CC(CC=C1C)C(C)C None | Legacy Database |
cas-density | 0.8358 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-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 None | Legacy Database |
cas-inchi-key | InChIKey=OGLDWXZKYODSOB-SNVBAGLBSA-N None | Legacy Database |
cas-name | (-)-α-Phellandrene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.84200000000003 | RDKit |