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Molecule
1-Methyl Bicyclo[1.1.1]Pentane-1,3-Dicarboxylate
CAS: 83249-10-9 · C8H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83249-10-9
- Molecular Formula
- C8H10O4
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
83249-10-9
SMILES
COC(=O)C12CC(C(=O)O)(C1)C2
InChI Key
UJZHYIMESNWEQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10)
Names and Synonyms
- 1-Methyl Bicyclo[1.1.1]Pentane-1,3-Dicarboxylate Synonym
- Bicyclo[1.1.1]pentane-1,3-dicarboxylic acid, 1-methyl ester Synonym
- Bicyclo[1.1.1]pentane-1,3-dicarboxylic acid, monomethyl ester Synonym
- 1-Methyl bicyclo[1.1.1]pentane-1,3-dicarboxylate Synonym
- 3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.164 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CC(C(=O)OC)(C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UJZHYIMESNWEQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C @ Solvent: Chloroform, Heptane | CAS Common Chemistry |
| Name | 1-Methyl bicyclo[1.1.1]pentane-1,3-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.4142999999999997 | RDKit |
| 0.4143 | RDKit | |
| Molar Refractivity | 38.3688 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 170.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 170.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O4.
