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Molecule
Trans-4-(Methoxycarbonyl)Cyclohexanecarboxylic Acid
CAS: 15177-67-0 · C9H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15177-67-0
- Molecular Formula
- C9H14O4
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
15177-67-0
SMILES
COC(=O)[C@H]1CC[C@H](C(=O)O)CC1
InChI Key
ZQJNPHCQABYENK-LJGSYFOKNA-N
InChI
InChI=1/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-
Names and Synonyms
- Trans-4-(Methoxycarbonyl)Cyclohexanecarboxylic Acid Synonym
- 1,4-Cyclohexanedicarboxylic acid, 1-methyl ester, trans- Synonym
- 1,4-Cyclohexanedicarboxylic acid, monomethyl ester, trans- Synonym
- Monomethyl trans-1,4-cyclohexanedicarboxylate Synonym
- trans-1,4-Cyclohexanedicarboxylic acid monomethyl ester Synonym
- 1,4-trans-Cyclohexanedicarboxylic acid monomethyl ester Synonym
- Monomethyl trans-cyclohexane-1,4-dicarboxylate Synonym
- trans-4-Carbomethoxycyclohexane-1-carboxylic acid Synonym
- trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.207 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(C(=O)OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7- | CAS Common Chemistry |
| InChI Key | InChIKey=ZQJNPHCQABYENK-LJGSYFOKNA-N | CAS Common Chemistry |
| Melting Point | 67.5-68.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.0503999999999998 | RDKit |
| 1.0504 | RDKit | |
| Molar Refractivity | 45.099800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 186.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O4.
