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Molecule
Butylferrocene
CAS: 31904-29-7 · C14H18Fe
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31904-29-7
- Molecular Formula
- C14H18Fe
- Molecular Mass
- 242.14 g/mol
Identifiers
CAS Registry Number
31904-29-7
SMILES
CCCCc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChI Key
WFUDBPZFGCNRDM-UHFFFAOYSA-N
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
Names and Synonyms
- Butylferrocene Common Name
- Ferrocene, butyl- Synonym
- Iron, (butylcyclopentadienyl)cyclopentadienyl- Synonym
- Butylferrocene Synonym
- n-Butylferrocene Synonym
- n-Butylcyclopentadienyl(cyclopentadienyl)iron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.14 g/mol | CAS Common Chemistry |
| 242.14299999999997 g/mol | RDKit | |
| 242.143 g/mol | RDKit | |
| 247.183 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1859 g/cm3 @ 20 °C | 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 |
| 4.1511 | RDKit | |
| 4.4 | chempirical lib | |
| Molar Refractivity | 62.68200000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 242.07578807599998 g/mol | RDKit |
| Boiling Point | 108 °C @ 3.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 242.14 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18Fe.
