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2-Hexanoylfuran
CAS: 14360-50-0 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14360-50-0
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
2-Hexanoylfuran
1-Hexanone, 1-(2-furanyl)-
1-Hexanone, 1-(2-furyl)-
1-(2-Furanyl)-1-hexanone
2-Furyl pentyl ketone
2-Hexanoylfuran
NSC 27361
2-Furyl n-pentyl ketone
2-Caproylfuran
Pentyl 2-furyl ketone
1-(2-Furyl)hexan-1-one
Identifiers:
SMILES:
CCCCCC(=O)c1ccco1
InChI:
InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
Key Properties
Boiling Point
116-119 °C @ Press: 16 Torr
CAS Common Chemistry
Density
1.00 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 | 166.22 g/mol | CAS Common Chemistry |
| 166.099379688 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9954 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 116-119 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1OC=CC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUAYWSBSIJVIBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hexanoylfuran | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 3.042600000000002 | RDKit |
| Molar Refractivity | 47.18050000000003 | RDKit |
