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Molecule
Olivetol
CAS: 500-66-3 · C11H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-66-3
- Molecular Formula
- C11H16O2
- Molecular Mass
- 180.25 g/mol
Identifiers
CAS Registry Number
500-66-3
SMILES
CCCCCc1cc(O)cc(O)c1
InChI Key
IRMPFYJSHJGOPE-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3
Names and Synonyms
- Olivetol Common Name
- 1,3-Benzenediol, 5-pentyl- Synonym
- Olivetol Synonym
- Resorcinol, 5-pentyl- Synonym
- 5-Pentyl-1,3-benzenediol Synonym
- 3,5-Dihydroxyamylbenzene Synonym
- 5-Pentylresorcinol Synonym
- 5-n-Amylresorcinol Synonym
- 5-n-Pentylresorcinol Synonym
- 1,3-Dihydroxy-5-pentylbenzene Synonym
- 5-Pentylbenzene-1,3-diol Synonym
- 3,5-Dihydroxy-1-pentylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.24699999999999 g/mol | RDKit | |
| 180.247 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Olivetol | CAS Common Chemistry |
| Boiling Point | 164 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C=C(C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRMPFYJSHJGOPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | Olivetol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.8305000000000016 | RDKit |
| 2.8305 | RDKit | |
| 2.64 | chempirical lib | |
| Molar Refractivity | 53.00060000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 180.115029752 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 = 180.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O2.
