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Molecule
Vanillyl Butyl Ether
CAS: 82654-98-6 · C12H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82654-98-6
- Molecular Formula
- C12H18O3
- Molecular Mass
- 210.27 g/mol
Identifiers
CAS Registry Number
82654-98-6
SMILES
CCCCOCc1ccc(O)c(OC)c1
InChI Key
VLDFMKOUUQYFGF-UHFFFAOYSA-N
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
Names and Synonyms
- Vanillyl Butyl Ether Synonym
- Phenol, 4-(butoxymethyl)-2-methoxy- Synonym
- 4-(Butoxymethyl)-2-methoxyphenol Synonym
- Vanillyl butyl ether Synonym
- Hotact VBE Synonym
- Vanillyl alcohol butyl ether Synonym
- Sensehot Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.27 g/mol | CAS Common Chemistry |
| 210.27299999999997 g/mol | RDKit | |
| 210.273 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 |
| 2.7175 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 59.22280000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 210.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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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MW = 210.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O3.
