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1-Octadecene
CAS: 112-88-9 | C18H36
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-88-9
Molecular Formula:
C18H36
Molecular Mass:
252.49 g/mol
Names and Synonyms:
1-Octadecene
1-Octadecene
α-Octadecene
Neodene 18
Dialen 18
Linealene 18
NSC 66460
Gulftene 18
Linealene C 18
AlphaPlus 1-Octadecene
Identifiers:
SMILES:
C=CCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3
Key Properties
Boiling Point
144-146 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
17.5 °C
CAS Common Chemistry
Density
0.79 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 | 252.49 g/mol | CAS Common Chemistry |
| 252.4859999999999 g/mol | RDKit | |
| 252.281701152 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7857 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Octadecene | CAS Common Chemistry |
| Boiling Point | 144-146 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | C=CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CCCMONHAUSKTEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17.5 °C | CAS Common Chemistry |
| Name | 1-Octadecene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.043800000000006 | RDKit |
| Molar Refractivity | 85.12600000000008 | RDKit |
