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Molecule
Valerenic Acid
CAS: 3569-10-6 · C15H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3569-10-6
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
3569-10-6
SMILES
CC1=C2[C@H](/C=C(C)C(=O)O)CC[C@@H](C)[C@H]2CC1
InChI Key
FEBNTWHYQKGEIQ-SUKRRCERSA-N
InChI
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
Names and Synonyms
- Valerenic Acid Common Name
- 2-Propenoic acid, 3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)- Synonym
- Indene-4-acrylic acid, 2,4,5,6,7,7a-hexahydro-α,3,7-trimethyl- Synonym
- Valerenic acid Synonym
- 2-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, [4S-[4α(E),7β,7aα]]- Synonym
- (2E)-3-[(4S,7R,7aR)-2,4,5,6,7,7a-Hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid Synonym
- (-)-Valerenic acid Synonym
- Nardin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33899999999994 g/mol | RDKit | |
| 234.339 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Valerenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CC1C2=C(C)CCC2C(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FEBNTWHYQKGEIQ-SUKRRCERSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | (-)-Valerenic acid | CAS Common Chemistry |
| Valerenic acid | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.789900000000003 | RDKit |
| 3.7899 | RDKit | |
| 4.01 | chempirical lib | |
| Molar Refractivity | 68.70480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 234.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
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 = 234.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
