Back to Search
Butylferrocene
CAS: 31904-29-7 | C14H18Fe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31904-29-7
Molecular Formula:
C14H18Fe
Molecular Mass:
242.14 g/mol
Names and Synonyms:
Butylferrocene
Ferrocene, butyl-
Iron, (butylcyclopentadienyl)cyclopentadienyl-
Butylferrocene
n-Butylferrocene
n-Butylcyclopentadienyl(cyclopentadienyl)iron
Identifiers:
SMILES:
CCCCc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C9H13.C5H5.Fe/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;/q2*-1;+2
Key Properties
Boiling Point
108 °C @ Press: 3.5 Torr
CAS Common Chemistry
Density
1.19 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 | 242.14 g/mol | CAS Common Chemistry |
| 242.14299999999997 g/mol | RDKit | |
| 242.07578807599998 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1859 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C @ Press: 3.5 Torr | CAS Common Chemistry |
| Canonical SMILES | CCCC[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]67894532[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13.C5H5.Fe/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=WFUDBPZFGCNRDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.151100000000003 | RDKit |
| Molar Refractivity | 62.68200000000005 | RDKit |
