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Butyl Octanoate
CAS: 589-75-3 | C12H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-75-3
Molecular Formula:
C12H24O2
Molecular Mass:
200.32 g/mol
Names and Synonyms:
Butyl Octanoate
Octanoic acid, butyl ester
Butyl caprylate
Butyl octanoate
n-Butyl octanoate
NSC 23740
Identifiers:
SMILES:
CCCCCCCC(=O)OCCCC
InChI:
InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
Key Properties
Boiling Point
240.5 °C
CAS Common Chemistry
Melting Point
-42.9 °C
CAS Common Chemistry
Density
0.88 g/cm³
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 |
| 200.32199999999995 g/mol | RDKit | |
| 200.177630008 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8786 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 240.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSXNDMJWRZYVTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42.9 °C | CAS Common Chemistry |
| Name | Butyl octanoate | 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 |
