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Molecule
Heptanal
CAS: 111-71-7 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-71-7
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
111-71-7
SMILES
CCCCCCC=O
InChI Key
FXHGMKSSBGDXIY-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
Names and Synonyms
- Heptanal Common Name
- Heptanal Synonym
- Enanthal Synonym
- Enanthaldehyde Synonym
- Enanthole Synonym
- Heptaldehyde Synonym
- Heptyl aldehyde Synonym
- Oenanthal Synonym
- Oenanthaldehyde Synonym
- Oenanthic aldehyde Synonym
- Oenanthol Synonym
- Enanthic aldehyde Synonym
- n-Heptylaldehyde Synonym
- n-Heptanal Synonym
- n-Heptaldehyde Synonym
- Heptanaldehyde Synonym
- 1-Heptaldehyde Synonym
- NSC 2190 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.82162 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heptanal | CAS Common Chemistry |
| Boiling Point | 152.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43.3 °C | CAS Common Chemistry |
| Name | Heptanal | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1557000000000004 | RDKit |
| 2.1557 | RDKit | |
| Molar Refractivity | 34.822999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 114.104465068 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 |
|---|
200 ppm
180
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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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MW = 114.19 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
