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Molecule
2,2,4,6,6-Pentamethylheptane
CAS: 13475-82-6 · C12H26
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13475-82-6
- Molecular Formula
- C12H26
- Molecular Mass
- 170.34 g/mol
Identifiers
CAS Registry Number
13475-82-6
SMILES
CC(CC(C)(C)C)CC(C)(C)C
InChI Key
VKPSKYDESGTTFR-UHFFFAOYSA-N
InChI
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
Names and Synonyms
- 2,2,4,6,6-Pentamethylheptane Synonym
- Heptane, 2,2,4,6,6-pentamethyl- Synonym
- 2,2,4,6,6-Pentamethylheptane Synonym
- Marukazol R Synonym
- Daphne Alpha Cleaner MX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.34 g/mol | CAS Common Chemistry |
| 170.33999999999997 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7487 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 177.8 °C | CAS Common Chemistry |
| Canonical SMILES | CC(CC(C)(C)C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKPSKYDESGTTFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -67 °C | CAS Common Chemistry |
| Name | 2,2,4,6,6-Pentamethylheptane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.494900000000004 | RDKit |
| 4.4949 | RDKit | |
| 4.93 | chempirical lib | |
| Molar Refractivity | 57.30800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 170.203450832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 170.34 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H26.
