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1,3,5,5-Tetramethyl-1,3-Cyclohexadiene
CAS: 4724-89-4 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4724-89-4
Molecular Formula:
C10H16
Molecular Weight:
136.238 g/mol
Names and Synonyms:
1,3,5,5-Tetramethyl-1,3-Cyclohexadiene
1,3-Cyclohexadiene, 1,3,5,5-tetramethyl-
1,3,5,5-Tetramethyl-1,3-cyclohexadiene
NSC 123453
Identifiers:
SMILES:
CC1=CC(C)(C)CC(C)=C1
InChI:
InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.24 g/mol | Legacy Database |
density | 0.91 g/cm³ | Legacy Database |
cas-boiling-point | 151-155 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | C=1C(=CC(C)(C)CC1C)C None | Legacy Database |
cas-density | 0.9075 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3 None | Legacy Database |
cas-inchi-key | InChIKey=SZHAWDAGEJWQJK-UHFFFAOYSA-N None | Legacy Database |
cas-name | 1,3,5,5-Tetramethyl-1,3-cyclohexadiene None | Legacy Database |
LogP | 3.308900000000002 | RDKit |
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 | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.91200000000003 | RDKit |