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Molecule
Pristane
CAS: 1921-70-6 · C19H40
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1921-70-6
- Molecular Formula
- C19H40
- Molecular Mass
- 268.53 g/mol
Identifiers
CAS Registry Number
1921-70-6
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI Key
XOJVVFBFDXDTEG-UHFFFAOYSA-N
InChI
InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3
Names and Synonyms
- Pristane Common Name
- Pentadecane, 2,6,10,14-tetramethyl- Synonym
- 2,6,10,14-Tetramethylpentadecane Synonym
- Norphytane Synonym
- Pristane Synonym
- Bute hydrocarbon Synonym
- Norphytan Synonym
- Pristan Synonym
- NSC 114852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.53 g/mol | CAS Common Chemistry |
| 268.52899999999994 g/mol | RDKit | |
| 268.529 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7833 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pristane | CAS Common Chemistry |
| Boiling Point | 296 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOJVVFBFDXDTEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pristane | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 7.081500000000008 | RDKit |
| 7.0815 | RDKit | |
| 7.66 | chempirical lib | |
| Molar Refractivity | 89.55700000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 268.31300128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
External Resources
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Quick conversion
MW = 268.53 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
