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1-Octen-3-Yl Butyrate
CAS: 16491-54-6 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16491-54-6
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
1-Octen-3-Yl Butyrate
Butanoic acid, 1-ethenylhexyl ester
Butyric acid, 1-pentylallyl ester
1-Octen-3-ol, butyrate
1-Pentylallyl butyrate
1-Octen-3-yl butyrate
Identifiers:
SMILES:
C=CC(CCCCC)OC(=O)CCC
InChI:
InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
Key Properties
Boiling Point
111 °C @ Press: 20 Torr
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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Boiling Point | 111 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=C)CCCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZWFXVJBIZIHCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Octen-3-yl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4646000000000026 | RDKit |
| Molar Refractivity | 59.127000000000045 | RDKit |
