Back to Search
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
Names and Synonyms:
Octyl Butyrate
Butanoic acid, octyl ester
Butyric acid, octyl ester
Octyl butyrate
n-Octyl butyrate
n-Octyl n-butyrate
Octyl butanoate
1-Octyl butyrate
NSC 72032
Caprylyl butyrate
Identifiers:
SMILES:
CCCCCCCCOC(=O)CCC
InChI:
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
Key Properties
Boiling Point
244.1 °C
CAS Common Chemistry
Melting Point
-55.6 °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 | 200.32 g/mol | CAS Common Chemistry |
| 200.32199999999997 g/mol | RDKit | |
| 200.177630008 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 |
| Molar Refractivity | 59.24300000000005 | RDKit |
