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Molecule
2-Isopropyl-5-Methyl-2-Hexenal
CAS: 35158-25-9 · C10H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35158-25-9
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
35158-25-9
SMILES
CC(C)CC=C(C=O)C(C)C
InChI Key
IOLQAHFPDADCHJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3
Names and Synonyms
- 2-Isopropyl-5-Methyl-2-Hexenal Synonym
- 2-Hexenal, 5-methyl-2-(1-methylethyl)- Synonym
- 2-Hexenal, 2-isopropyl-5-methyl- Synonym
- 5-Methyl-2-(1-methylethyl)-2-hexenal Synonym
- 2-Isopropyl-5-methyl-2-hexenal Synonym
- 2-Isopropyl-5-methyl-2-hexen-1-al Synonym
- α-Isopropyl-β-isobutylacrolein Synonym
- 2-(1-Methylethyl)-5-methylhex-2-enal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.25299999999996 g/mol | RDKit | |
| 154.253 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8454 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC(=CCC(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOLQAHFPDADCHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isopropyl-5-methyl-2-hexenal | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.8138000000000014 | RDKit |
| 2.8138 | RDKit | |
| Molar Refractivity | 48.44000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
| Boiling Point | 49.5-50 °C @ 3.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 154.25 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
