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2,7-Dimethyloctane
CAS: 1072-16-8 | C10H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-16-8
Molecular Formula:
C10H22
Molecular Weight:
142.286 g/mol
Names and Synonyms:
2,7-Dimethyloctane
NSC 6232
Diisopentyl
Diisoamyl
2,7-Dimethyloctane
Octane, 2,7-dimethyl-
Identifiers:
SMILES:
CC(C)CCCCC(C)C
InChI:
InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.286 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.172150704 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 5 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 3.858800000000003 | RDKit |
molecular_mass | 142.29 g/mol | Legacy Database |
density | 0.73 g/cm³ | Legacy Database |
cas-boiling-point | 159.9 °C None | Legacy Database |
cas-canonical-smile | CC(C)CCCCC(C)C None | Legacy Database |
cas-density | 0.7283 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3 None | Legacy Database |
cas-inchi-key | InChIKey=KEVMYFLMMDUPJE-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -54.9 °C None | Legacy Database |
cas-name | 2,7-Dimethyloctane None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 48.14400000000003 | RDKit |