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Molecule
Heptanoyl Chloride
CAS: 2528-61-2 · C7H13ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2528-61-2
- Molecular Formula
- C7H13ClO
- Molecular Mass
- 148.63 g/mol
Identifiers
CAS Registry Number
2528-61-2
SMILES
CCCCCCC(=O)Cl
InChI Key
UCVODTZQZHMTPN-UHFFFAOYSA-N
InChI
InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
Names and Synonyms
- Heptanoyl Chloride Common Name
- Heptanoyl chloride Synonym
- Enanthoyl chloride Synonym
- n-Heptanoyl chloride Synonym
- Enanthyl chloride Synonym
- Heptanoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.63 g/mol | CAS Common Chemistry |
| 148.63299999999998 g/mol | RDKit | |
| 148.633 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.96645 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heptanoyl_chloride | CAS Common Chemistry |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCVODTZQZHMTPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -83.8 °C | CAS Common Chemistry |
| Name | Heptanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.722200000000001 | RDKit |
| 2.7222 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 39.61900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 148.065492716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.63 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
