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Molecule
Octyl Acetate
CAS: 112-14-1 · C10H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-14-1
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
112-14-1
SMILES
CCCCCCCCOC(C)=O
InChI Key
YLYBTZIQSIBWLI-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
Names and Synonyms
- Octyl Acetate Common Name
- Octyl alcohol acetate Synonym
- Acetic acid, octyl ester Synonym
- Caprylyl acetate Synonym
- Octyl acetate Synonym
- n-Octyl acetate Synonym
- 1-Octyl acetate Synonym
- 1-Acetoxyoctane Synonym
- 1-Octanol acetate Synonym
- NSC 67348 Synonym
- Acetic acid octanyl ester Synonym
- Octyl ethanoate Synonym
- Octanyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.268 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octyl_acetate | CAS Common Chemistry |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLYBTZIQSIBWLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38.5 °C | CAS Common Chemistry |
| Name | Octyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.910000000000002 | RDKit |
| 2.91 | RDKit | |
| Molar Refractivity | 50.009000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 172.14632988 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 = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
