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4-Butylresorcinol
CAS: 18979-61-8 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18979-61-8
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
4-Butylresorcinol
1,3-Benzenediol, 4-butyl-
Resorcinol, 4-butyl-
4-Butyl-1,3-benzenediol
4-Butylresorcinol
Butylresorcinol
NKO 12
Rucinol
Iklen
Identifiers:
SMILES:
CCCCc1ccc(O)cc1O
InChI:
InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3
Key Properties
Boiling Point
155-175 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
47-48 °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 | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| 166.099379688 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Butylresorcinol | CAS Common Chemistry |
| Boiling Point | 155-175 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C(O)=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSHZYWUPJWVTMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | Butylresorcinol | CAS Common Chemistry |
| 4-Butylresorcinol | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.440400000000001 | RDKit |
| Molar Refractivity | 48.38360000000004 | RDKit |
