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2,2,3-Trimethylpentane
CAS: 564-02-3 | C8H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
564-02-3
Molecular Formula:
C8H18
Molecular Mass:
114.23 g/mol
Names and Synonyms:
2,2,3-Trimethylpentane
Pentane, 2,2,3-trimethyl-
2,2,3-Trimethylpentane
2-tert-Butylbutane
NSC 73954
(±)-2,2,3-Trimethylpentane
Identifiers:
SMILES:
CCC(C)C(C)(C)C
InChI:
InChI=1S/C8H18/c1-6-7(2)8(3,4)5/h7H,6H2,1-5H3
Key Properties
Boiling Point
110 °C
CAS Common Chemistry
Melting Point
-112.2 °C
CAS Common Chemistry
Density
0.72 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 | 114.23 g/mol | CAS Common Chemistry |
| 114.23199999999999 g/mol | RDKit | |
| 114.140850576 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7219 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C | CAS Common Chemistry |
| Canonical SMILES | CCC(C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18/c1-6-7(2)8(3,4)5/h7H,6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTDQDBVBDLYELW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112.2 °C | CAS Common Chemistry |
| Name | 2,2,3-Trimethylpentane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0786000000000016 | RDKit |
| Molar Refractivity | 38.91 | RDKit |
