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Allo-Ocimene
CAS: 673-84-7 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
673-84-7
Molecular Formula:
C10H16
Molecular Mass:
136.24 g/mol
Names and Synonyms:
Allo-Ocimene
2,4,6-Octatriene, 2,6-dimethyl-
Alloocimene
2,6-Dimethyl-2,4,6-octatriene
allo-Ocimene
NSC 406263
Identifiers:
SMILES:
CC=C(C)C=CC=C(C)C
InChI:
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3
Key Properties
Boiling Point
112-113 °C
CAS Common Chemistry
Density
0.81 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 |
| 136.23799999999997 g/mol | RDKit | |
| 136.125200512 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8085 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 112-113 °C | CAS Common Chemistry |
| Canonical SMILES | C(=CC(=CC)C)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQVMHMFBVWSSPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | allo-Ocimene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4750000000000023 | RDKit |
| Molar Refractivity | 48.00200000000003 | RDKit |
