CAS 31078-10-1

Isovaltrate

Description:

Isovaltrate, with the CAS number 31078-10-1, is an ester derived from isovalric acid and isovaltrate alcohol. It is characterized by its pleasant fruity aroma, which makes it useful in the flavor and fragrance industry. The compound typically appears as a colorless to pale yellow liquid and is known for its low volatility and moderate solubility in water, while being more soluble in organic solvents. Isovaltrate is often utilized in the formulation of food additives, perfumes, and cosmetic products due to its aromatic properties. Additionally, it may exhibit some biological activity, although specific pharmacological effects are less well-documented. As with many esters, it is important to handle isovaltrate with care, as it may cause irritation upon contact with skin or eyes. Proper safety measures should be observed when working with this substance in laboratory or industrial settings.

Formula: C₂₂H₃₀O₈

InChI: InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

InChI key: InChIKey=XLACUABANMZLCJ-KVJIRVJXSA-N

SMILES: O(C(C)=O)[C@@H]1[C@@]2([C@@]3(C(=C1)C(COC(CC(C)C)=O)=CO[C@H]3OC(CC(C)C)=O)[H])CO2

Synonyms:

• (1S-(1alpha,6alpha,7beta,7aalpha))-6-Acetoxy-6,7a-dihydro-4-((isovaleryloxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl isovalerate
• Butanoic acid, 3-methyl-, (1S,2′R,6S,7aS)-6-(acetyloxy)-6,7a-dihydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2′-oxiran]-1-yl ester
• Butanoic acid, 3-methyl-, 6-(acetyloxy)-6,7a-dihydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2′-oxiran]-1-yl ester, [1S-(1α,6α,7β,7aα)]-
• Isovaltrate
• Isovaltratum
• Spiro[cyclopenta[c]pyran-7(1H),2′-oxirane], butanoic acid deriv.
• {(1S,6S,7R,7aS)-6-(acetyloxy)-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl}methyl 3-methylbutanoate
• {6-(acetyloxy)-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl}methyl 3-methylbutanoate

Isovaltrate/valtrate

CAS: 31078-10-1

Isovaltrate/valtrate is a phytochemical compound, which is a derivative of iridoid or valepotriate class of molecules. These compounds are primarily found in the roots of *Valeriana* species, notably *Valeriana officinalis*. The biochemical action of isovaltrate/valtrate involves interaction with neural pathways, potentially modulating GABAergic activity, which may contribute to its sedative and anxiolytic properties.

Purity: Min. 95%

Molecular weight: 422.47 g/mol

Ref: 3D-FI137857