Back to Search
Heptadecane
CAS: 629-78-7 | C17H36
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-78-7
Molecular Formula:
C17H36
Molecular Mass:
240.47 g/mol
Names and Synonyms:
Heptadecane
Heptadecane
n-Heptadecane
NSC 172782
TS 7
Ecojour TS 7
PCM 17
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
Key Properties
Boiling Point
302 °C
CAS Common Chemistry
Melting Point
22 °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 | 240.47 g/mol | CAS Common Chemistry |
| 240.4749999999999 g/mol | RDKit | |
| 240.281701152 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7732 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heptadecane | CAS Common Chemistry |
| Boiling Point | 302 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | Heptadecane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.877700000000007 | RDKit |
| Molar Refractivity | 80.60300000000008 | RDKit |
