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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 Mass:
138.25 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
Key Properties
Boiling Point
165-167 °C @ Press: 750 Torr
CAS Common Chemistry
Density
0.78 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 | 138.25 g/mol | CAS Common Chemistry |
| 138.254 g/mol | RDKit | |
| 138.140850576 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7811 g/cm3 @ Temp: 14.4 °C | CAS Common Chemistry | |
| Boiling Point | 165-167 °C @ Press: 750 Torr | CAS Common Chemistry |
| Canonical SMILES | C=CC(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FUDNBFMOXDUIIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,7-Dimethyl-1,6-octadiene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5549000000000026 | RDKit |
| Molar Refractivity | 48.02600000000003 | RDKit |
