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Molecule
4-(Heptyloxy)Phenol
CAS: 13037-86-0 · C13H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13037-86-0
- Molecular Formula
- C13H20O2
- Molecular Mass
- 208.30 g/mol
Identifiers
CAS Registry Number
13037-86-0
SMILES
CCCCCCCOc1ccc(O)cc1
InChI Key
HZBABTUFXQLADL-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
Names and Synonyms
- 4-(Heptyloxy)Phenol Systematic Name
- Phenol, 4-(heptyloxy)- Synonym
- Phenol, p-(heptyloxy)- Synonym
- 4-(Heptyloxy)phenol Synonym
- p-(Heptyloxy)phenol Synonym
- p-Heptoxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.30 g/mol | CAS Common Chemistry |
| 208.30100000000002 g/mol | RDKit | |
| 208.301 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(OCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZBABTUFXQLADL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-63 °C | CAS Common Chemistry |
| Name | 4-(Heptyloxy)phenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.741400000000003 | RDKit |
| 3.7414 | RDKit | |
| 3.42 | chempirical lib | |
| Molar Refractivity | 62.36080000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 208.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 208.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O2.
