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(±)-Ethyl 3-Hydroxyhexanoate
CAS: 2305-25-1 | C8H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2305-25-1
Molecular Formula:
C8H16O3
Molecular Mass:
160.21 g/mol
Names and Synonyms:
(±)-Ethyl 3-Hydroxyhexanoate
Hexanoic acid, 3-hydroxy-, ethyl ester
Caproic acid, β-hydroxy-, ethyl ester
Ethyl 3-hydroxyhexanoate
(±)-Ethyl 3-Hydroxyhexanoate
3-Hydroxy-hexanoic acid ethyl ester
Identifiers:
SMILES:
CCCC(O)CC(=O)OCC
InChI:
InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3
Key Properties
Boiling Point
95 °C @ Press: 12 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 | 160.21 g/mol | CAS Common Chemistry |
| 160.21299999999997 g/mol | RDKit | |
| 160.109944372 g/mol | RDKit | |
| Boiling Point | 95 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYRIITRHDCNUHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Ethyl 3-Hydroxyhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.1006 | RDKit |
| Molar Refractivity | 42.164800000000014 | RDKit |
