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(-)-Valerenic Acid

CAT: 0572-TRC-V091400-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V091400-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3569-10-6
Synonyms
(2E)-3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid; (-)-Valerenic acid; 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, [4S-[4α(E),7β,7aalpha]]-2-propenoic acid; 2,4,5,6,7,7a-hexahydro-α,3,7-trimethyl-indene-4-acrylic acid; Valerenic acid; 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, [4S-[4alpha(E),7beta,7aalpha]]-2-propenoic acid; 2,4,5,6,7,7a-hexahydro-alpha,3,7-trimethyl-indene-4-acrylic acid;
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (GC)
Smiles
C[C@@H]1CC[C@@H](\C=C(/C)\C(=O)O)C2=C(C)CC[C@H]12
Molecular Formula
C15 H22 O2
Molecular Weight
234.33
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
Additionnal Information
IUPAC name: (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(-)-Valerenic acid

Valerenic acid is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a volatile oil component, a sedative, a GABA modulator and a plant metabolite. It is a monocarboxylic acid, a sesquiterpenoid and a carbobicyclic compound. It is a conjugate acid of a valerenate.

CAS Number3569-10-6
PubChem CID6440940
IUPAC Name(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Molecular FormulaC15H22O2
Molecular Weight234.33
XLogP3.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity390
SMILES
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
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
InChIKey
FEBNTWHYQKGEIQ-SUKRRCERSA-N
Chemical Structure
2D Structure
2D structure of (-)-Valerenic acid
CAS: 3569-10-6
CID: 6440940
Formula: C15H22O2
MW: 234.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight234.33
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass234.161979940
Monoisotopic Mass234.161979940
Topological Polar Surface Area37.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity390
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TN2294-01Valerenic acid
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HY-103524RValerenic acid (Standard)
sc-281506Acetoxy valerenic acid
257034Valerenic acid discontinued. See 167042
FV71689-01Valerenic acid - Valeriana officinalis (common valerian)
OR1071368-01Acid-apeg6-acid
MBS6083807-01Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
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