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Molecule
Cyclobutanecarboxylic Acid, 3-Hydroxy-, Methyl Ester
CAS: 4934-99-0 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4934-99-0
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
4934-99-0
SMILES
COC(=O)C1CC(O)C1
InChI Key
BYKHAEUVLSBWSU-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-9-6(8)4-2-5(7)3-4/h4-5,7H,2-3H2,1H3
Names and Synonyms
- Cyclobutanecarboxylic Acid, 3-Hydroxy-, Methyl Ester Systematic Name
- Cyclobutanecarboxylic acid, 3-hydroxy-, methyl ester Synonym
- Methyl 3-hydroxycyclobutanecarboxylate Synonym
- 3-Hydroxycyclobutanecarboxylic acid methyl ester Synonym
- Methyl 3-hydroxycyclobutane-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.14299999999997 g/mol | RDKit | |
| 130.143 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-9-6(8)4-2-5(7)3-4/h4-5,7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYKHAEUVLSBWSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclobutanecarboxylic acid, 3-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.06970000000000015 | RDKit |
| -0.0697 | RDKit | |
| Molar Refractivity | 30.746799999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 87-93 °C @ 2.45 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.
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MW = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
