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Vanillyl Butyl Ether
CAS: 82654-98-6 | C12H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82654-98-6
Molecular Formula:
C12H18O3
Molecular Mass:
210.27 g/mol
Names and Synonyms:
Vanillyl Butyl Ether
Phenol, 4-(butoxymethyl)-2-methoxy-
4-(Butoxymethyl)-2-methoxyphenol
Vanillyl butyl ether
Hotact VBE
Vanillyl alcohol butyl ether
Sensehot
Identifiers:
SMILES:
CCCCOCc1ccc(O)c(OC)c1
InChI:
InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3
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 | 210.27 g/mol | CAS Common Chemistry |
| 210.27299999999997 g/mol | RDKit | |
| 210.125594436 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OC)COCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLDFMKOUUQYFGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vanillyl butyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 2.717500000000001 | RDKit |
| Molar Refractivity | 59.22280000000005 | RDKit |
