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Buciclic Acid
CAS: 38289-28-0 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38289-28-0
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
Buciclic Acid
Cyclohexanecarboxylic acid, 4-butyl-, trans-
trans-4-Butylcyclohexanecarboxylic acid
trans-4-Butylcyclohexane-1-carboxylic acid
Bucyclic acid
CDB 2725
ZhKM 897
trans-4-Butylcyclohexylcarboxylic acid
trans-4-Butylcyclohexane carboxylate
Identifiers:
SMILES:
CCCC[C@H]1CC[C@H](C(=O)O)CC1
InChI:
InChI=1/C11H20O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10-
Key Properties
Melting Point
35.2 °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 | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.14632988 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Buciclic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC(CCCC)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C11H20O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10- | CAS Common Chemistry |
| InChI Key | InChIKey=BALGERHMIXFENA-MGCOHNPYNA-N | CAS Common Chemistry |
| Melting Point | 35.2 °C | CAS Common Chemistry |
| Name | trans-4-Butylcyclohexanecarboxylic acid | CAS Common Chemistry |
| Buciclic acid | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.0676000000000014 | RDKit |
| Molar Refractivity | 52.60880000000003 | RDKit |
