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Heptanal
CAS: 111-71-7 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-71-7
Molecular Formula:
C7H14O
Molecular Mass:
114.19 g/mol
Names and Synonyms:
Heptanal
Heptanal
Enanthal
Enanthaldehyde
Enanthole
Heptaldehyde
Heptyl aldehyde
Oenanthal
Oenanthaldehyde
Oenanthic aldehyde
Oenanthol
Enanthic aldehyde
n-Heptylaldehyde
n-Heptanal
n-Heptaldehyde
Heptanaldehyde
1-Heptaldehyde
NSC 2190
Identifiers:
SMILES:
CCCCCCC=O
InChI:
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
Key Properties
Boiling Point
152.8 °C
CAS Common Chemistry
Melting Point
-43.3 °C
CAS Common Chemistry
Density
0.82 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 | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.104465068 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.82162 g/cm3 @ Temp: 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 |
| Molar Refractivity | 34.822999999999986 | RDKit |
