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Molecule
2-Methyl-1-Heptene
CAS: 15870-10-7 · C8H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15870-10-7
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
15870-10-7
SMILES
C=C(C)CCCCC
InChI Key
RCBGGJURENJHKV-UHFFFAOYSA-N
InChI
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h2,4-7H2,1,3H3
Names and Synonyms
- 2-Methyl-1-Heptene Synonym
- 1-Heptene, 2-methyl- Synonym
- 2-Methyl-1-heptene Synonym
- NSC 73949 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.216 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.72025 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 119.3 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h2,4-7H2,1,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCBGGJURENJHKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -90 °C | CAS Common Chemistry |
| Name | 2-Methyl-1-heptene | 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 | 3.142800000000002 | RDKit |
| 3.1428 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 38.956 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 112.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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Quick conversion
MW = 112.22 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
