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Molecule
4-[(2R)-2-(Chloromethyl)-3-Methylbutyl]-1-Methoxy-2-(3-Methoxypropoxy)Benzene
CAS: 324763-39-5 · C17H27ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 324763-39-5
- Molecular Formula
- C17H27ClO3
- Molecular Mass
- 314.85 g/mol
Identifiers
CAS Registry Number
324763-39-5
SMILES
COCCCOc1cc(C[C@@H](CCl)C(C)C)ccc1OC
InChI Key
OYYMMVGLRJVHEE-HNNXBMFYSA-N
InChI
InChI=1S/C17H27ClO3/c1-13(2)15(12-18)10-14-6-7-16(20-4)17(11-14)21-9-5-8-19-3/h6-7,11,13,15H,5,8-10,12H2,1-4H3/t15-/m0/s1
Names and Synonyms
- 4-[(2R)-2-(Chloromethyl)-3-Methylbutyl]-1-Methoxy-2-(3-Methoxypropoxy)Benzene Systematic Name
- Benzene, 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)- Synonym
- 4-[(2R)-2-(Chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene Synonym
- 2-(3-methoxypropoxy)-4-[(R)-2-(chloromethyl)-3-methylbutyl]-1-methoxybenzene Synonym
- (R)-4-(2-(Chloromethyl)-3-methylbutyl)-1-methoxy-2-(3-methoxypropoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.85 g/mol | CAS Common Chemistry |
| 314.85300000000007 g/mol | RDKit | |
| 314.853 g/mol | RDKit | |
| Canonical SMILES | ClCC(CC1=CC=C(OC)C(OCCCOC)=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H27ClO3/c1-13(2)15(12-18)10-14-6-7-16(20-4)17(11-14)21-9-5-8-19-3/h6-7,11,13,15H,5,8-10,12H2,1-4H3/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OYYMMVGLRJVHEE-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | 4-[(2R)-2-(Chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 4.164000000000004 | RDKit |
| 4.164 | RDKit | |
| Molar Refractivity | 87.73400000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 314.164872404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 314.85 g/mol. Edit any field — others recompute live.
