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3,7-Dimethyl-1,6-Octadiene
CAS: 2436-90-0 | C10H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2436-90-0
Molecular Formula:
C10H18
Molecular Weight:
138.254 g/mol
Names and Synonyms:
3,7-Dimethyl-1,6-Octadiene
1,6-Octadiene, 3,7-dimethyl-
3,7-Dimethyl-1,6-octadiene
Dihydromyrcene
Citronellene
β-Citronellene
Identifiers:
SMILES:
C=CC(C)CCC=C(C)C
InChI:
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.254 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.140850576 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 | 4 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 | 3.5549000000000026 | RDKit |
| molecular_mass | 138.25 g/mol | Legacy Database |
| density | 0.78 g/cm³ | Legacy Database |
| cas-boiling-point | 165-167 °C @ Press: 750 Torr None | Legacy Database |
| cas-canonical-smile | C=CC(C)CCC=C(C)C None | Legacy Database |
| cas-density | 0.7811 g/cm3 @ Temp: 14.4 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FUDNBFMOXDUIIE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,7-Dimethyl-1,6-octadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.02600000000003 | RDKit |
