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1,3-Hexadiene
CAS: 592-48-3 | C6H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-48-3
Molecular Formula:
C6H10
Molecular Weight:
82.146 g/mol
Names and Synonyms:
1,3-Hexadiene
Synonym
1,3-Hexadiene
Synonym
Identifiers:
SMILES:
C=CC=CCC
InChI:
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 82.146 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 82.07825032 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 6 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 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 | 2.1386000000000003 | RDKit |
molecular_mass | 82.15 g/mol | Legacy Database |
density | 0.72 g/cm³ | Legacy Database |
cas-boiling-point | 72-75 °C None | Legacy Database |
cas-canonical-smile | C=CC=CCC None | Legacy Database |
cas-density | 0.7152 g/cm3 @ Temp: 22 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3 None | Legacy Database |
cas-inchi-key | InChIKey=AHAREKHAZNPPMI-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 72-74 °C None | Legacy Database |
cas-name | 1,3-Hexadiene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 29.627999999999986 | RDKit |