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Molecule
3-Hepten-2-One
CAS: 1119-44-4 · C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1119-44-4
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
1119-44-4
SMILES
CCCC=CC(C)=O
InChI Key
JHHZQADGLDKIPM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 3-Hepten-2-One Systematic Name
- 3-Hepten-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CCCC)C | CAS Common Chemistry |
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17199999999998 g/mol | RDKit | |
| 112.172 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.853 g/cm3 @ 25 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHHZQADGLDKIPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hepten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9317 | RDKit |
| 2.03 | chempirical lib | |
| Molar Refractivity | 34.72899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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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Quick conversion
MW = 112.17 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
