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Molecule
Heptane
CAS: 142-82-5 · C7H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 142-82-5
- Molecular Formula
- C7H16
- Molecular Mass
- 100.21 g/mol
Identifiers
CAS Registry Number
142-82-5
SMILES
CCCCCCC
InChI Key
IMNFDUFMRHMDMM-UHFFFAOYSA-N
InChI
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
Names and Synonyms
- Heptane Common Name
- Heptane Synonym
- Dipropylmethane Synonym
- Heptyl hydride Synonym
- n-Heptane Synonym
- Skellysolve C Synonym
- NSC 62784 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.21 g/mol | CAS Common Chemistry |
| 100.205 g/mol | RDKit | |
| Density | 0.68 g/cm³ | CAS Common Chemistry |
| 0.68 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heptane | CAS Common Chemistry |
| Boiling Point | 98 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -91 °C | CAS Common Chemistry |
| Name | Heptane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.976700000000002 | RDKit |
| 2.9767 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 34.432999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
Safety
Found in products
Vendor products containing this compound. Click through to the SDS revision history. Vendor URLs may rot; the linked PDFs are frozen copies retrieved on the listed date.
Convert
Quick conversion
MW = 100.21 g/mol; density = 0.680 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16.
