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Molecule
Diheptyl Sulfide
CAS: 629-65-2 · C14H30S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-65-2
- Molecular Formula
- C14H30S
- Molecular Mass
- 230.46 g/mol
Identifiers
CAS Registry Number
629-65-2
SMILES
CCCCCCCSCCCCCCC
InChI Key
LEMIDOZYVQXGLI-UHFFFAOYSA-N
InChI
InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
Names and Synonyms
- Diheptyl Sulfide Synonym
- Heptane, 1,1′-thiobis- Synonym
- Heptyl sulfide Synonym
- 1,1′-Thiobis[heptane] Synonym
- Diheptyl sulfide Synonym
- 8-Thiapentadecane Synonym
- Di-n-heptyl thioether Synonym
- Di-n-heptyl sulfide Synonym
- Diheptyl thioether Synonym
- 1-Heptylsulfanylheptane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.46 g/mol | CAS Common Chemistry |
| 230.46099999999993 g/mol | RDKit | |
| 230.461 g/mol | RDKit | |
| 230.454 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8407 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 298 °C | CAS Common Chemistry |
| Canonical SMILES | S(CCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LEMIDOZYVQXGLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Diheptyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.660400000000005 | RDKit |
| 5.6604 | RDKit | |
| Molar Refractivity | 74.84300000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.20682195999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 230.46 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
