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3-Methylheptane
CAS: 589-81-1 | C8H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-81-1
Molecular Formula:
C8H18
Molecular Mass:
114.23 g/mol
Names and Synonyms:
3-Methylheptane
Heptane, 3-methyl-
3-Methylheptane
2-Ethylhexane
(±)-3-Methylheptane
NSC 24845
Identifiers:
SMILES:
CCCCC(C)CC
InChI:
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
Key Properties
Boiling Point
118 °C
CAS Common Chemistry
Melting Point
-100 °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 |
| 0.7167 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylheptane | CAS Common Chemistry |
| Boiling Point | 118 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LAIUFBWHERIJIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -100 °C | CAS Common Chemistry |
| Name | 3-Methylheptane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2227000000000023 | RDKit |
| Molar Refractivity | 38.98 | RDKit |
