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Molecule
Β-Ocimene
CAS: 13877-91-3 · C10H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13877-91-3
- Molecular Formula
- C10H16
- Molecular Mass
- 136.24 g/mol
Identifiers
CAS Registry Number
13877-91-3
SMILES
C=CC(C)=CCC=C(C)C
InChI Key
IHPKGUQCSIINRJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
Names and Synonyms
- Β-Ocimene Common Name
- 1,3,6-Octatriene, 3,7-dimethyl- Synonym
- β-Ocimene Synonym
- 3,7-Dimethyl-1,3,6-octatriene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.23799999999997 g/mol | RDKit | |
| 136.238 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8000 g/cm3 @ 204 °C | CAS Common Chemistry | |
| Boiling Point | 73 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC(=CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHPKGUQCSIINRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Ocimene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4750000000000023 | RDKit |
| 3.475 | RDKit | |
| Molar Refractivity | 48.00200000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 136.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 136.24 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
