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Pentadecane
CAS: 629-62-9 | C15H32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-62-9
Molecular Formula:
C15H32
Molecular Mass:
212.42 g/mol
Names and Synonyms:
Pentadecane
Pentadecane
n-Pentadecane
NSC 172781
Identifiers:
SMILES:
CCCCCCCCCCCCCCC
InChI:
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
Key Properties
Boiling Point
270.6 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
9.9 °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 | 212.42 g/mol | CAS Common Chemistry |
| 212.42099999999994 g/mol | RDKit | |
| 212.25040102399998 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7687 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentadecane | CAS Common Chemistry |
| Boiling Point | 270.6 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCOZIPAWZNQLMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.9 °C | CAS Common Chemistry |
| Name | Pentadecane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.097500000000006 | RDKit |
| Molar Refractivity | 71.36900000000007 | RDKit |
