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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
Names and Synonyms:
4-[(2R)-2-(Chloromethyl)-3-Methylbutyl]-1-Methoxy-2-(3-Methoxypropoxy)Benzene
Benzene, 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)-
4-[(2R)-2-(Chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
2-(3-methoxypropoxy)-4-[(R)-2-(chloromethyl)-3-methylbutyl]-1-methoxybenzene
(R)-4-(2-(Chloromethyl)-3-methylbutyl)-1-methoxy-2-(3-methoxypropoxy)benzene
Identifiers:
SMILES:
COCCCOc1cc(C[C@@H](CCl)C(C)C)ccc1OC
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 314.85 g/mol | CAS Common Chemistry |
| 314.85300000000007 g/mol | RDKit | |
| 314.164872404 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 |
| Molar Refractivity | 87.73400000000007 | RDKit |
