Basic information
- CAS
1619-16-5- Standard SMILES
CC1=C2C(/C=C(\C)C(=O)O)CCC(C)C2C(O)C1- InChIKey
XJNQXTISSHEQKD-UXBLZVDNSA-N- Molecular formula
- C15H22O3
- Average molar mass
- 250.33 g/mol
Overview
Valerenolic acid is a sesquiterpenoid.
Names & identifiers
- Preferred name
- Valerenolic acid
- IUPAC
- (E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
- English name
- Hydroxyvalerenic acid
- Molecular formula
- C15H22O3
- Molecular weight
- 250.33
Names & synonyms
Valerenolic acid(E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid(2E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acidRefChem:93389981397-68-43-(2,4,5,6,7,7a-Hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl)-2-methyl-2-propenoic acidCHEBI:1743042-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl)-2-methyl-HYDROXYVALERIC ACIDsynthetic,HPLCgradeHydroxyvalerenic acidHydroxyvalerenic acid-RM
Show more names
1-Hydroxyvalerenolic acid1-Hydroxyvalerenic acid, 95%Hydroxyvaleric acid syntheticValerenic Acid Hydroxy ImpurityHydroxyvalerenic acid (Standard)(E)-3-[(1R)-2,4,5,6,7,7aα-Hexahydro-1-hydroxy-3,7β-dimethyl-1H-inden-4α-yl]-2-methylpropenoic acid
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Melting point
- 164 · 164,5-165,5°C
- Boiling point
- 426 · 426.0±40.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Ethanol (Slightly)
- pka
- 4.88 · 4.88±0.19(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 2981421 · 2981421
- Major Application
- food and beverages
- InChI
- 1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1
- InChIKey
- XJNQXTISSHEQKD-UNXUOHHUSA-N
- SMILES
- C[C@@H]1CC[C@@H](\C=C(/C)C(O)=O)C2=C(C)C[C@@H](O)[C@H]12
- LogP
- 3.293 · 3.293 (est)
- FDA UNII
- 43 W90DL5F · 043W90DL5F
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesHydroxyvalerenic Acid is a constituent of valerian medicinal plant with putative pharmacological properties for the treatment of anxiety and insomnia. Inhibitor of GABAA receptors.
Upstream & downstream products
Upstream raw materials
Suppliers40 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
成都健腾生物技术有限公司028-85159085 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
上海纽雀客生物科技有限公司13916276291 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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