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Molecule
3,3-Dimethylbutanal
CAS: 2987-16-8 · C6H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2987-16-8
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
2987-16-8
SMILES
CC(C)(C)CC=O
InChI Key
LTNUSYNQZJZUSY-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
Names and Synonyms
- 3,3-Dimethylbutanal Systematic Name
- Butanal, 3,3-dimethyl- Synonym
- Butyraldehyde, 3,3-dimethyl- Synonym
- 3,3-Dimethylbutanal Synonym
- 3,3-Dimethylbutyraldehyde Synonym
- tert-Butylacetaldehyde Synonym
- 3-Methyl-isovaleraldehyde Synonym
- 2-tert-Butylacetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.161 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8184 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 98.5-99.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTNUSYNQZJZUSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Dimethylbutanal | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6215 | RDKit |
| Molar Refractivity | 30.13599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 100.088815004 g/mol | RDKit |
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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100
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40
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 = 100.16 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
