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Sclareol
CAS: 515-03-7 | C20H36O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
515-03-7
Molecular Formula:
C20H36O2
Molecular Mass:
308.51 g/mol
Names and Synonyms:
Sclareol
1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-α,2,5,5,8a-pentamethyl-, (αR,1R,2R,4aS,8aS)-
Sclareol
Labd-14-ene-8,13-diol, (13R)-
1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-α,2,5,5,8a-pentamethyl-, [1R-[1α(R*),2β,4aβ,8aα]]-
(αR,1R,2R,4aS,8aS)-α-Ethenyldecahydro-2-hydroxy-α,2,5,5,8a-pentamethyl-1-naphthalenepropanol
(-)-Sclareol
Identifiers:
SMILES:
C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChI:
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
Key Properties
Boiling Point
182 °C @ Press: 1.15 Torr
CAS Common Chemistry
Melting Point
104-105 °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 | 308.51 g/mol | CAS Common Chemistry |
| 308.50600000000003 g/mol | RDKit | |
| 308.271530392 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sclareol | CAS Common Chemistry |
| Boiling Point | 182 °C @ Press: 1.15 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVULBTBTFGYVRC-HHUCQEJWSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | Sclareol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.697200000000006 | RDKit |
| Molar Refractivity | 92.63160000000006 | RDKit |
