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Myrcene
CAS: 123-35-3 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-35-3
Molecular Formula:
C10H16
Molecular Mass:
136.24 g/mol
Names and Synonyms:
Myrcene
1,6-Octadiene, 7-methyl-3-methylene-
beta-Myrcene
7-Methyl-3-methylene-1,6-octadiene
β-Myrcene
Myrcene
2-Methyl-6-methylene-2,7-octadiene
3-Methylene-7-methyl-1,6-octadiene
β-Geraniolene
NSC 406264
Identifiers:
SMILES:
C=CC(=C)CCC=C(C)C
InChI:
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
Key Properties
Boiling Point
167 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
<-10 °C
CAS Common Chemistry
Density
0.79 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 | 0.79 g/cm³ | CAS Common Chemistry |
| 0.794 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Myrcene | CAS Common Chemistry |
| Boiling Point | 167 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C=CC(=C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-10 °C | CAS Common Chemistry |
| Name | Myrcene | 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 | 3.4750000000000023 | RDKit |
| Molar Refractivity | 48.00200000000003 | RDKit |
