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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 Weight:
136.238 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
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 |
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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 | 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 | 3.4750000000000023 | RDKit |
molecular_mass | 136.24 g/mol | Legacy Database |
density | 0.79 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Myrcene None | Legacy Database |
cas-boiling-point | 167 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | C=CC(=C)CCC=C(C)C None | Legacy Database |
cas-density | 0.794 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | <-10 °C None | Legacy Database |
cas-name | Myrcene None | Legacy Database |
wikipedia-name | Myrcene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 48.00200000000003 | RDKit |