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2-Isopropyl-5-Methyl-2-Hexenal
CAS: 35158-25-9 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35158-25-9
Molecular Formula:
C10H18O
Molecular Weight:
154.25299999999996 g/mol
Names and Synonyms:
2-Isopropyl-5-Methyl-2-Hexenal
2-Hexenal, 5-methyl-2-(1-methylethyl)-
2-Hexenal, 2-isopropyl-5-methyl-
5-Methyl-2-(1-methylethyl)-2-hexenal
2-Isopropyl-5-methyl-2-hexenal
2-Isopropyl-5-methyl-2-hexen-1-al
α-Isopropyl-β-isobutylacrolein
2-(1-Methylethyl)-5-methylhex-2-enal
Identifiers:
SMILES:
CC(C)CC=C(C=O)C(C)C
InChI:
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-boiling-point | 49.5-50 °C @ Press: 3.5 Torr | Legacy Database |
| cas-canonical-smile | O=CC(=CCC(C)C)C(C)C | Legacy Database | |
| cas-density | 0.8454 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=IOLQAHFPDADCHJ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Isopropyl-5-methyl-2-hexenal | Legacy Database | |
| molecular_mass | 154.25 g/mol | Legacy Database | |
| density | 0.85 g/cm³ | Legacy Database | |
| LogP | 2.8138000000000014 | RDKit | |
| Molecular | Molecular Weight | 154.25299999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 48.44000000000003 | RDKit |
