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Cyclobutanecarboxylic Acid, 3-Hydroxy-, Methyl Ester
CAS: 4934-99-0 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4934-99-0
Molecular Formula:
C6H10O3
Molecular Weight:
130.14299999999997 g/mol
Names and Synonyms:
Cyclobutanecarboxylic Acid, 3-Hydroxy-, Methyl Ester
Methyl 3-hydroxycyclobutane-1-carboxylate
3-Hydroxycyclobutanecarboxylic acid methyl ester
Methyl 3-hydroxycyclobutanecarboxylate
Cyclobutanecarboxylic acid, 3-hydroxy-, methyl ester
Identifiers:
SMILES:
COC(=O)C1CC(O)C1
InChI:
InChI=1S/C6H10O3/c1-9-6(8)4-2-5(7)3-4/h4-5,7H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.14 g/mol | Legacy Database |
| cas-boiling-point | 87-93 °C @ Press: 2.45 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C1CC(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O3/c1-9-6(8)4-2-5(7)3-4/h4-5,7H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BYKHAEUVLSBWSU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclobutanecarboxylic acid, 3-hydroxy-, methyl ester None | Legacy Database |
| LogP | -0.06970000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.14299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.746799999999986 | RDKit |
