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Patchoulol
CAS: 5986-55-0 | C15H26O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5986-55-0
Molecular Formula:
C15H26O
Molecular Mass:
222.37 g/mol
Names and Synonyms:
Patchoulol
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-
1,6-Methanonaphthalen-1β(2H)-ol, 3,4,4aβ,5,6β,7,8,8a-octahydro-4α,8aβ,9,9-tetramethyl-
Patchouli alcohol
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, [1R-(1α,4β,4aα,6β,8aα)]-
(1R,4S,4aS,6R,8aS)-Octahydro-4,8a,9,9-tetramethyl-1,6-methanonaphthalen-1(2H)-ol
Patchoulol
(-)-Patchoulol
(-)-Patchouli alcohol
(1R,4S,4AS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol
Identifiers:
SMILES:
C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3
InChI:
InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
Key Properties
Melting Point
56 °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 | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999996 g/mol | RDKit | |
| 222.198365452 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Patchoulol | CAS Common Chemistry |
| Canonical SMILES | OC12CCC(C)C3CC(CCC31C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GGHMUJBZYLPWFD-CUZKYEQNSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | Patchouli alcohol | CAS Common Chemistry |
| Patchoulol | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.6098000000000026 | RDKit |
| Molar Refractivity | 66.06680000000006 | RDKit |
