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Hydroxymethylpentylcyclohexenecarboxaldehyde
CAS: 31906-04-4 | C13H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31906-04-4
Molecular Formula:
C13H22O2
Molecular Mass:
210.32 g/mol
Names and Synonyms:
Hydroxymethylpentylcyclohexenecarboxaldehyde
3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-
4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde
4-(4-Hydroxy-4-methylpentyl)-3-cyclohexenecarboxaldehyde
4-(4-Methyl-4-hydroxyamyl)cyclohex-3-ene carboxaldehyde
Liral
Landolal
Identifiers:
SMILES:
CC(C)(O)CCCC1=CCC(C=O)CC1
InChI:
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3
Key Properties
Boiling Point
120 °C @ Press: 1 Torr
CAS Common Chemistry
Density
0.99 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 | 210.32 g/mol | CAS Common Chemistry |
| 210.31699999999998 g/mol | RDKit | |
| 210.161979944 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9941 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxymethylpentylcyclohexenecarboxaldehyde | CAS Common Chemistry |
| Boiling Point | 120 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1CC=C(CCCC(O)(C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORMHZBNNECIKOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Liral | CAS Common Chemistry |
| Hydroxymethylpentylcyclohexenecarboxaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.8530000000000015 | RDKit |
| Molar Refractivity | 61.636800000000044 | RDKit |
