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3,3-Dimethylbutanal
CAS: 2987-16-8 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2987-16-8
Molecular Formula:
C6H12O
Molecular Mass:
100.16 g/mol
Names and Synonyms:
3,3-Dimethylbutanal
Butanal, 3,3-dimethyl-
Butyraldehyde, 3,3-dimethyl-
3,3-Dimethylbutanal
3,3-Dimethylbutyraldehyde
tert-Butylacetaldehyde
3-Methyl-isovaleraldehyde
2-tert-Butylacetaldehyde
Identifiers:
SMILES:
CC(C)(C)CC=O
InChI:
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
Key Properties
Boiling Point
98.5-99.5 °C
CAS Common Chemistry
Density
0.82 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 | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.088815004 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8184 g/cm3 @ Temp: 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 | RDKit |
