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Molecule
3-Methylheptane
CAS: 589-81-1 · C8H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-81-1
- Molecular Formula
- C8H18
- Molecular Mass
- 114.23 g/mol
Identifiers
CAS Registry Number
589-81-1
SMILES
CCCCC(C)CC
InChI Key
LAIUFBWHERIJIH-UHFFFAOYSA-N
InChI
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
Names and Synonyms
- 3-Methylheptane Systematic Name
- Heptane, 3-methyl- Synonym
- 3-Methylheptane Synonym
- 2-Ethylhexane Synonym
- (±)-3-Methylheptane Synonym
- NSC 24845 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.23 g/mol | CAS Common Chemistry |
| 114.23199999999999 g/mol | RDKit | |
| 114.232 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7167 g/cm3 @ 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 |
| 3.2227 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 38.98 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.140850576 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 = 114.23 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18.
