Back to Search
Dodecane
CAS: 112-40-3 | C12H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-40-3
Molecular Formula:
C12H26
Molecular Mass:
170.34 g/mol
Names and Synonyms:
Dodecane
Dodecane
n-Dodecane
Adakane 12
Ba 51-090453
C12-n-Alkane
NSC 8714
Cactus Normal Paraffin N 12D
Parafol C12-97
Parafol 12-97
Identifiers:
SMILES:
CCCCCCCCCCCC
InChI:
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Key Properties
Boiling Point
216.3 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-9.6 °C
CAS Common Chemistry
Density
0.75 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.34 g/mol | CAS Common Chemistry |
| 170.33999999999997 g/mol | RDKit | |
| 170.203450832 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7487 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dodecane | CAS Common Chemistry |
| Boiling Point | 216.3 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 57.51800000000005 | RDKit |
