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5-(1,1-Dimethylheptyl)Resorcinol
CAS: 56469-10-4 | C15H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56469-10-4
Molecular Formula:
C15H24O2
Molecular Mass:
236.36 g/mol
Names and Synonyms:
5-(1,1-Dimethylheptyl)Resorcinol
1,3-Benzenediol, 5-(1,1-dimethylheptyl)-
5-(1,1-Dimethylheptyl)-1,3-benzenediol
5-(1,1-Dimethylheptyl)resorcinol
5-(1,1-Dimethylheptyl)benzene-1,3-diol
Identifiers:
SMILES:
CCCCCCC(C)(C)c1cc(O)cc(O)c1
InChI:
InChI=1S/C15H24O2/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12/h9-11,16-17H,4-8H2,1-3H3
Key Properties
Boiling Point
161-163 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
99 °C
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 | 236.36 g/mol | CAS Common Chemistry |
| 236.35500000000002 g/mol | RDKit | |
| 236.177630008 g/mol | RDKit | |
| Boiling Point | 161-163 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C=C(C1)C(C)(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O2/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12/h9-11,16-17H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWBGUJWRDDDVBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 5-(1,1-Dimethylheptyl)resorcinol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.345800000000006 | RDKit |
| Molar Refractivity | 71.55660000000005 | RDKit |
