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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
Names and Synonyms:
Trans-4-(Methoxycarbonyl)Cyclohexanecarboxylic Acid
1,4-Cyclohexanedicarboxylic acid, 1-methyl ester, trans-
1,4-Cyclohexanedicarboxylic acid, monomethyl ester, trans-
Monomethyl trans-1,4-cyclohexanedicarboxylate
trans-1,4-Cyclohexanedicarboxylic acid monomethyl ester
1,4-trans-Cyclohexanedicarboxylic acid monomethyl ester
Monomethyl trans-cyclohexane-1,4-dicarboxylate
trans-4-Carbomethoxycyclohexane-1-carboxylic acid
trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid
Identifiers:
SMILES:
COC(=O)[C@H]1CC[C@H](C(=O)O)CC1
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-
Key Properties
Melting Point
67.5-68.5 °C @ Solvent: Methanol
CAS Common Chemistry
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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.089208928 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 |
| LogP | 1.0503999999999998 | RDKit |
| Molar Refractivity | 45.099800000000016 | RDKit |
