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Molecule
Butyl Octanoate
CAS: 589-75-3 · C12H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-75-3
- Molecular Formula
- C12H24O2
- Molecular Mass
- 200.32 g/mol
Identifiers
CAS Registry Number
589-75-3
SMILES
CCCCCCCC(=O)OCCCC
InChI Key
PSXNDMJWRZYVTM-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
Names and Synonyms
- Butyl Octanoate Common Name
- Octanoic acid, butyl ester Synonym
- Butyl caprylate Synonym
- Butyl octanoate Synonym
- n-Butyl octanoate Synonym
- NSC 23740 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.32 g/mol | CAS Common Chemistry |
| 200.32199999999995 g/mol | RDKit | |
| 200.322 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8786 g/cm3 @ 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 |
| 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
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MW = 200.32 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O2.
