Back to Search
Molecule
Octyl Butyrate
CAS: 110-39-4 · C12H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-39-4
- Molecular Formula
- C12H24O2
- Molecular Mass
- 200.32 g/mol
Identifiers
CAS Registry Number
110-39-4
SMILES
CCCCCCCCOC(=O)CCC
InChI Key
PWLNAUNEAKQYLH-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
Names and Synonyms
- Octyl Butyrate Synonym
- Butanoic acid, octyl ester Synonym
- Butyric acid, octyl ester Synonym
- Octyl butyrate Synonym
- n-Octyl butyrate Synonym
- n-Octyl n-butyrate Synonym
- Octyl butanoate Synonym
- 1-Octyl butyrate Synonym
- NSC 72032 Synonym
- Caprylyl butyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.32 g/mol | CAS Common Chemistry |
| 200.32199999999997 g/mol | RDKit | |
| 200.322 g/mol | RDKit | |
| Boiling Point | 244.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWLNAUNEAKQYLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55.6 °C | CAS Common Chemistry |
| Name | Octyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.6902000000000026 | RDKit |
| 3.6902 | RDKit | |
| 4.05 | chempirical lib | |
| Molar Refractivity | 59.24300000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 200.177630008 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
Convert
Quick conversion
MW = 200.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O2.
