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Molecule
Cyclohexanebutanoic Acid
CAS: 4441-63-8 · C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4441-63-8
- Molecular Formula
- C10H18O2
- Molecular Mass
- 170.25 g/mol
Identifiers
CAS Registry Number
4441-63-8
SMILES
O=C(O)CCCC1CCCCC1
InChI Key
UVZMNGNFERVGRC-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)
Names and Synonyms
- Cyclohexanebutanoic Acid Common Name
- Cyclohexanebutanoic acid Synonym
- Cyclohexanebutyric acid Synonym
- 4-Cyclohexylbutyric acid Synonym
- 4-Cyclohexylbutanoic acid Synonym
- NSC 2158 Synonym
- NSC 406925 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999995 g/mol | RDKit | |
| 170.252 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9693 g/cm3 @ 38 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UVZMNGNFERVGRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | Cyclohexanebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.821600000000001 | RDKit |
| 2.8216 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 48.061800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 170.130679816 g/mol | RDKit |
| Boiling Point | 132-134 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 170.25 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O2.
