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Molecule
Lapachol
CAS: 84-79-7 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-79-7
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
84-79-7
SMILES
CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChI Key
CIEYTVIYYGTCCI-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
Names and Synonyms
- Lapachol Common Name
- 1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-buten-1-yl)- Synonym
- Lapachol Synonym
- 1,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-2-butenyl)- Synonym
- 1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)- Synonym
- 2-Hydroxy-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione Synonym
- C.I. 75490 Synonym
- Bethabarra Wood Synonym
- C.I. Natural Yellow 16 Synonym
- 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone Synonym
- Ipe-tobacco Wood Synonym
- Lapachol Wood Synonym
- Surinam Greenheart Wood Synonym
- Taiguic acid Synonym
- Taigu Wood Synonym
- Tecomin Synonym
- NSC 11905 Synonym
- Greenhartin Synonym
- 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione Synonym
- NSC 629756 Synonym
- 2-Hydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lapachol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(C(=O)C=2C=CC=CC12)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139.5 °C | CAS Common Chemistry |
| Name | Lapachol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.234000000000001 | RDKit |
| 3.234 | RDKit | |
| Molar Refractivity | 68.80580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 242.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
