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Molecule
Ethyl 6-Hydroxyhexanoate
CAS: 5299-60-5 · C8H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5299-60-5
- Molecular Formula
- C8H16O3
- Molecular Mass
- 160.21 g/mol
Identifiers
CAS Registry Number
5299-60-5
SMILES
CCOC(=O)CCCCCO
InChI Key
HYXRUZUPCFVWAH-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O3/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3
Names and Synonyms
- Ethyl 6-Hydroxyhexanoate Synonym
- Hexanoic acid, 6-hydroxy-, ethyl ester Synonym
- Ethyl 6-hydroxycaproate Synonym
- Ethyl ε-hydroxycaproate Synonym
- Ethyl 6-hydroxyhexanoate Synonym
- 5-Ethoxycarbonylpentan-1-ol Synonym
- 6-Hydroxyhexanoic acid ethyl ester Synonym
- NSC 617304 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.21 g/mol | CAS Common Chemistry |
| 160.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O3/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYXRUZUPCFVWAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 6-hydroxyhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.1022 | RDKit |
| Molar Refractivity | 42.18680000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 160.109944372 g/mol | RDKit |
| Boiling Point | 134 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 160.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O3.
