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Allyl Propyl Disulfide
CAS: 2179-59-1 | C6H12S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2179-59-1
Molecular Formula:
C6H12S2
Molecular Weight:
148.296 g/mol
Names and Synonyms:
Allyl Propyl Disulfide
Disulfide, 2-propenyl propyl
Disulfide, 2-propen-1-yl propyl
Disulfide, allyl propyl
2-Propen-1-yl propyl disulfide
Allyl propyl disulfide
Propyl allyl disulfide
4,5-Dithia-1-octene
2-Propenyl propyl disulfide
1-(Prop-2-enyldisulfanyl)propane
Identifiers:
SMILES:
C=CCSSCCC
InChI:
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.296 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.038042384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 2.9638000000000018 | RDKit |
| molecular_mass | 148.30 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_propyl_disulfide None | Legacy Database |
| cas-boiling-point | 78-80 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | S(SCCC)CC=C None | Legacy Database |
| cas-density | 0.9 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FCSSPCOFDUKHPV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -15 °C None | Legacy Database |
| cas-name | Allyl propyl disulfide None | Legacy Database |
| wikipedia-name | Allyl propyl disulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.404000000000025 | RDKit |
