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Trans-4-(1-Methylethyl)Cyclohexanecarboxylic Acid
CAS: 7077-05-6 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7077-05-6
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
Trans-4-(1-Methylethyl)Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-(1-methylethyl)-, trans-
Cyclohexanecarboxylic acid, 4-isopropyl-, trans-
trans-4-(1-Methylethyl)cyclohexanecarboxylic acid
trans-p-Menthan-7-oic acid
trans-4-Isopropylcyclohexanecarboxylic acid
Identifiers:
SMILES:
CC(C)[C@H]1CC[C@H](C(=O)O)CC1
InChI:
InChI=1/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9-
Key Properties
Melting Point
94.0-94.5 °C
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 |
|---|
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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999998 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9- | CAS Common Chemistry |
| InChI Key | InChIKey=YRQKWRUZZCBSIG-KYZUINATNA-N | CAS Common Chemistry |
| Melting Point | 94.0-94.5 °C | CAS Common Chemistry |
| Name | trans-4-(1-Methylethyl)cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5334000000000003 | RDKit |
| Molar Refractivity | 47.92180000000002 | RDKit |
