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1-Octen-3-Yl Acetate
CAS: 2442-10-6 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2442-10-6
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
1-Octen-3-Yl Acetate
1-Octen-3-ol, 3-acetate
1-Octen-3-ol, acetate
1-Octen-3-yl acetate
1-Pentylallyl acetate
Amylvinylcarbinol acetate
3-Acetoxy-1-octene
1-Octenyl-3-yl acetate
Identifiers:
SMILES:
C=CC(CCCCC)OC(C)=O
InChI:
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
Key Properties
Boiling Point
79-80 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.87 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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999998 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8733 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Octen-3-yl_acetate | CAS Common Chemistry |
| Boiling Point | 79-80 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=C)CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOJDQRFOTHOBEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Octen-3-yl acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.684400000000001 | RDKit |
| Molar Refractivity | 49.89300000000003 | RDKit |
