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Molecule
2-Propylpentanoyl Chloride
CAS: 2936-08-5 · C8H15ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2936-08-5
- Molecular Formula
- C8H15ClO
- Molecular Mass
- 162.66 g/mol
Identifiers
CAS Registry Number
2936-08-5
SMILES
CCCC(CCC)C(=O)Cl
InChI Key
PITHYUDHKJKJNQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H15ClO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3
Names and Synonyms
- 2-Propylpentanoyl Chloride Synonym
- Pentanoyl chloride, 2-propyl- Synonym
- Valeryl chloride, 2-propyl- Synonym
- 2-Propylpentanoyl chloride Synonym
- 2-Propylvaleryl chloride Synonym
- 4-(Chloroacetyl)heptane Synonym
- Dipropylacetyl chloride Synonym
- Valproic acid chloride Synonym
- Valproyl chloride Synonym
- 2-n-Propyl-n-valeroyl chloride Synonym
- 2,2-Di-n-propylacetyl chloride Synonym
- 2,2-Dipropylacetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.66 g/mol | CAS Common Chemistry |
| 162.657 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15ClO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PITHYUDHKJKJNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propylpentanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.9682000000000013 | RDKit |
| 2.9682 | RDKit | |
| Molar Refractivity | 44.16600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 162.08114278 g/mol | RDKit |
| Boiling Point | 70-72 °C @ 11 Torr | CAS Common Chemistry |
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 = 162.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15ClO.
