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Hexadecane
CAS: 544-76-3 | C16H34
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-76-3
Molecular Formula:
C16H34
Molecular Mass:
226.45 g/mol
Names and Synonyms:
Hexadecane
Hexadecane
Cetane
n-Hexadecane
n-Cetane
NSC 7334
S 6 (alkane)
TS Paraffin TS 6
TS 6
MPCM 18D
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC
InChI:
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Key Properties
Boiling Point
286.5 °C
CAS Common Chemistry
Melting Point
18.14 °C
CAS Common Chemistry
Density
0.77 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 | 226.45 g/mol | CAS Common Chemistry |
| 226.44799999999992 g/mol | RDKit | |
| 226.266051088 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.77335 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexadecane | CAS Common Chemistry |
| Boiling Point | 286.5 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCAYPVUWAIABOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.14 °C | CAS Common Chemistry |
| Name | Hexadecane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.487600000000007 | RDKit |
| Molar Refractivity | 75.98600000000008 | RDKit |
