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Methyl 3-Hydroxyhexanoate
CAS: 21188-58-9 | C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21188-58-9
Molecular Formula:
C7H14O3
Molecular Mass:
146.19 g/mol
Names and Synonyms:
Methyl 3-Hydroxyhexanoate
Hexanoic acid, 3-hydroxy-, methyl ester
Methyl 3-hydroxycaproate
Methyl 3-hydroxyhexanoate
3-Hydroxyhexanoic acid methyl ester
Identifiers:
SMILES:
CCCC(O)CC(=O)OC
InChI:
InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3
Key Properties
Boiling Point
98 °C @ Press: 15 Torr
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 |
| 146.18599999999998 g/mol | RDKit | |
| 146.094294308 g/mol | RDKit | |
| Boiling Point | 98 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACCRBMDJCPPJDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-hydroxyhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.7104999999999999 | RDKit |
| Molar Refractivity | 37.5478 | RDKit |
