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Molecule
Dodecane
CAS: 112-40-3 · C12H26
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-40-3
- Molecular Formula
- C12H26
- Molecular Mass
- 170.34 g/mol
Identifiers
CAS Registry Number
112-40-3
SMILES
CCCCCCCCCCCC
InChI Key
SNRUBQQJIBEYMU-UHFFFAOYSA-N
InChI
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Names and Synonyms
- Dodecane Common Name
- Dodecane Synonym
- n-Dodecane Synonym
- Adakane 12 Synonym
- Ba 51-090453 Synonym
- C12-n-Alkane Synonym
- NSC 8714 Synonym
- Cactus Normal Paraffin N 12D Synonym
- Parafol C12-97 Synonym
- Parafol 12-97 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.34 g/mol | CAS Common Chemistry |
| 170.33999999999997 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7487 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dodecane | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9.6 °C | CAS Common Chemistry |
| Name | Dodecane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.9272000000000045 | RDKit |
| 4.9272 | RDKit | |
| 4.93 | chempirical lib | |
| Molar Refractivity | 57.51800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 170.203450832 g/mol | RDKit |
| Boiling Point | 216.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.34 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H26.
