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Molecule
Auraptene
CAS: 495-02-3 · C19H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 495-02-3
- Molecular Formula
- C19H22O3
- Molecular Mass
- 298.38 g/mol
Identifiers
CAS Registry Number
495-02-3
SMILES
CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChI Key
RSDDHGSKLOSQFK-RVDMUPIBSA-N
InChI
InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
Names and Synonyms
- Auraptene Common Name
- 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]- Synonym
- Coumarin, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)- Synonym
- 2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)- Synonym
- Coumarin, 7-(geranyloxy)- Synonym
- 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]- Synonym
- 7-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-2H-1-benzopyran-2-one Synonym
- Aurapten (C19H22O3) Synonym
- 7-Geranyloxycoumarin Synonym
- Aurapten Synonym
- (E)-7-Geranoxycoumarin Synonym
- Auraptene Synonym
- Rapten Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.38 g/mol | CAS Common Chemistry |
| 298.38200000000006 g/mol | RDKit | |
| 298.382 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Auraptene | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OCC=C(C)CCC=C(C)C)C=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ | CAS Common Chemistry |
| InChI Key | InChIKey=RSDDHGSKLOSQFK-RVDMUPIBSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | Auraptene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 4.864500000000005 | RDKit |
| 4.8645 | RDKit | |
| Molar Refractivity | 90.40100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 298.15689456399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 298.38 g/mol. Edit any field — others recompute live.
