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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
Names and Synonyms:
Hexanoic Acid, 6-Chloro-6-Oxo-, Methyl Ester
Hexanoic acid, 6-chloro-6-oxo-, methyl ester
Valeric acid, 5-(chloroformyl)-, methyl ester
Methyl adipoyl chloride
Methyl 6-chloro-6-oxohexanoate
Adipic acid monomethyl ester chloride
5-Carbomethoxypentanoyl chloride
5-(Methoxycarbonyl)pentanoyl chloride
Methyl 5-(chlorocarbonyl)pentanoate
Adipic acid methyl ester chloride
Adipic acid chloride methyl ester
Methyl 5-(chloroformyl)pentanoate
Adipoyl chloride monomethyl ester
6-Chloro-6-oxohexanoic acid methyl ester
5-Carbomethoxyvaleryl chloride
5-Chlorocarbonylpentanoic acid methyl ester
Monomethyl adipoyl chloride
Identifiers:
SMILES:
COC(=O)CCCCC(=O)Cl
InChI:
InChI=1S/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3
Key Properties
Boiling Point
129-130 °C @ Press: 24 Torr
CAS Common Chemistry
Density
1.15 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 | 178.61 g/mol | CAS Common Chemistry |
| 178.615 g/mol | RDKit | |
| 178.039671892 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 129-130 °C @ Press: 24 Torr | 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 |
| LogP | 1.4851999999999999 | RDKit |
| Molar Refractivity | 41.344000000000015 | RDKit |
