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Molecule
(-)-Curcumol
CAS: 4871-97-0 · C15H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4871-97-0
- Molecular Formula
- C15H24O2
- Molecular Mass
- 236.36 g/mol
Identifiers
CAS Registry Number
4871-97-0
SMILES
C=C1C[C@@]2(O)O[C@@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13
InChI Key
QRMPRVXWPCLVNI-YYFQZIEXSA-N
InChI
InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1
Names and Synonyms
- (-)-Curcumol Synonym
- 6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,6R,8aS)- Synonym
- 5β-Guai-10(14)-en-8-ol, 5,8-epoxy-, (-)- Synonym
- 6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, [3S-(3α,3aα,5β,6β,8aβ)]- Synonym
- 6H-3a,6-Epoxyazulen-6-ol, octahydro-5-isopropyl-3-methyl-8-methylene- Synonym
- (3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol Synonym
- Curcumol Synonym
- (-)-Curcumol Synonym
- 8α-Hydroxy-1α,4α,7βH-guai-10(15)-en-5β,8β-endoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.36 g/mol | CAS Common Chemistry |
| 236.35499999999996 g/mol | RDKit | |
| 236.355 g/mol | RDKit | |
| Canonical SMILES | OC12OC3(CC1C(C)C)C(C(=C)C2)CCC3C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QRMPRVXWPCLVNI-YYFQZIEXSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | (-)-Curcumol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.112300000000002 | RDKit |
| 3.1123 | RDKit | |
| Molar Refractivity | 67.35580000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 236.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 236.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24O2.
