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Molecule
Hexanoic Acid, 6-Chloro-6-Oxo-, Methyl Ester
CAS: 35444-44-1 · C7H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35444-44-1
- Molecular Formula
- C7H11ClO3
- Molecular Mass
- 178.61 g/mol
Identifiers
CAS Registry Number
35444-44-1
SMILES
COC(=O)CCCCC(=O)Cl
InChI Key
HDLGIEZOMYJKAK-UHFFFAOYSA-N
InChI
InChI=1S/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3
Names and Synonyms
- Hexanoic Acid, 6-Chloro-6-Oxo-, Methyl Ester Synonym
- Hexanoic acid, 6-chloro-6-oxo-, methyl ester Synonym
- Valeric acid, 5-(chloroformyl)-, methyl ester Synonym
- Methyl adipoyl chloride Synonym
- Methyl 6-chloro-6-oxohexanoate Synonym
- Adipic acid monomethyl ester chloride Synonym
- 5-Carbomethoxypentanoyl chloride Synonym
- 5-(Methoxycarbonyl)pentanoyl chloride Synonym
- Methyl 5-(chlorocarbonyl)pentanoate Synonym
- Adipic acid methyl ester chloride Synonym
- Adipic acid chloride methyl ester Synonym
- Methyl 5-(chloroformyl)pentanoate Synonym
- Adipoyl chloride monomethyl ester Synonym
- 6-Chloro-6-oxohexanoic acid methyl ester Synonym
- 5-Carbomethoxyvaleryl chloride Synonym
- 5-Chlorocarbonylpentanoic acid methyl ester Synonym
- Monomethyl adipoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.61 g/mol | CAS Common Chemistry |
| 178.615 g/mol | RDKit | |
| 178.612 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)CCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDLGIEZOMYJKAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 6-chloro-6-oxo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.4851999999999999 | RDKit |
| 1.4852 | RDKit | |
| Molar Refractivity | 41.344000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 178.039671892 g/mol | RDKit |
| Boiling Point | 129-130 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 178.61 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11ClO3.
