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Molecule
Cyclohexyl Butyrate
CAS: 1551-44-6 · C10H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1551-44-6
- Molecular Formula
- C10H18O2
- Molecular Mass
- 170.25 g/mol
Identifiers
CAS Registry Number
1551-44-6
SMILES
CCCC(=O)OC1CCCCC1
InChI Key
VZHUBBUZNIULNM-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
Names and Synonyms
- Cyclohexyl Butyrate Synonym
- Butanoic acid, cyclohexyl ester Synonym
- Butyric acid, cyclohexyl ester Synonym
- Cyclohexyl butyrate Synonym
- Cyclohexyl butanoate Synonym
- Cyclohexyl n-butyrate Synonym
- NSC 53950 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999992 g/mol | RDKit | |
| 170.252 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9395 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 213 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CCCCC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZHUBBUZNIULNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6624000000000008 | RDKit |
| 2.6624 | RDKit | |
| Molar Refractivity | 47.87300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 170.130679816 g/mol | RDKit |
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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MW = 170.25 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O2.
