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Heptanoyl Chloride
CAS: 2528-61-2 | C7H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2528-61-2
Molecular Formula:
C7H13ClO
Molecular Weight:
148.63299999999998 g/mol
Names and Synonyms:
Heptanoyl Chloride
Heptanoic acid chloride
Enanthyl chloride
n-Heptanoyl chloride
Enanthoyl chloride
Heptanoyl chloride
Identifiers:
SMILES:
CCCCCCC(=O)Cl
InChI:
InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.63299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.065492716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.722200000000001 | RDKit |
| molecular_mass | 148.63 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Heptanoyl_chloride None | Legacy Database |
| cas-boiling-point | 145 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)CCCCCC None | Legacy Database |
| cas-density | 0.96645 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UCVODTZQZHMTPN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -83.8 °C None | Legacy Database |
| cas-name | Heptanoyl chloride None | Legacy Database |
| wikipedia-name | Heptanoyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.61900000000001 | RDKit |
