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Hexanoic Acid, 6-Hydroxy-, Methyl Ester
CAS: 4547-43-7 | C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4547-43-7
Molecular Formula:
C7H14O3
Molecular Mass:
146.19 g/mol
Names and Synonyms:
Hexanoic Acid, 6-Hydroxy-, Methyl Ester
Hexanoic acid, 6-hydroxy-, methyl ester
6-Hydroxyhexanoic acid methyl ester
Methyl ε-hydroxycaproate
Methyl 6-hydroxycaproate
Methyl 6-hydroxyhexanoate
5-Methoxycarbonylpentanol
6-Hydroxycaproic acid methyl ester
Identifiers:
SMILES:
COC(=O)CCCCCO
InChI:
InChI=1S/C7H14O3/c1-10-7(9)5-3-2-4-6-8/h8H,2-6H2,1H3
Key Properties
Boiling Point
123 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
123-124 °C @ Solvent: Benzene, Cyclohexane, Acetone
CAS Common Chemistry
Density
1.02 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 | 146.19 g/mol | CAS Common Chemistry |
| 146.186 g/mol | RDKit | |
| 146.094294308 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0214 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 123 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O3/c1-10-7(9)5-3-2-4-6-8/h8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDJZXHZRXDLCEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C @ Solvent: Benzene, Cyclohexane, Acetone | CAS Common Chemistry |
| Name | Hexanoic acid, 6-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.7121 | RDKit |
| Molar Refractivity | 37.569799999999994 | RDKit |
