Product Name

  • Name

    [1S-(1alpha,6alpha,7beta,7aalpha)]-6-acetoxy-6,7a-dihydro-4-[(isovaleryloxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl isovalerate

  • EINECS
  • CAS No. 31078-10-1
  • Density 1.22g/cm3
  • Solubility
  • Melting Point
  • Formula C22H30 O8
  • Boiling Point 525.9°Cat760mmHg
  • Molecular Weight 422.48
  • Flash Point 226.5°C
  • Transport Information
  • Appearance
  • Safety A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
  • Risk Codes
  • Molecular Structure Molecular Structure of 31078-10-1 ([1S-(1alpha,6alpha,7beta,7aalpha)]-6-acetoxy-6,7a-dihydro-4-[(isovaleryloxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl isovalerate)
  • Hazard Symbols A poison.
  • Synonyms Butanoicacid, 3-methyl-,6-(acetyloxy)-6,7a-dihydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-ylester, [1S-(1a,6a,7b,7aa)]-; Spiro[cyclopenta[c]pyran-7(1H),2'-oxirane], butanoic acid deriv.;Isovaltrate; Isovaltratum
  • PSA 100.66000
  • LogP 2.66210

Isovaltrate Chemical Properties

Molecule structure of Isovaltrate (CAS NO.31078-10-1) :

IUPAC Name: [(1S,6S,7R,7aS)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate 
Molecular Weight: 422.4688 g/mol
Molecular Formula: C22H30O8 
Density: 1.22 g/cm3 
Boiling Point: 525.9 °C at 760 mmHg 
Flash Point: 226.5 °C
Index of Refraction: 1.528
Molar Refractivity: 106.1 cm3
Molar Volume: 344.3 cm3
Polarizability: 42.06×10-24 cm3
Surface Tension: 45.4 dyne/cm 
Enthalpy of Vaporization: 80.02 kJ/mol
Vapour Pressure: 3.75E-11 mmHg at 25 °C
XLogP3-AA: 1.8
H-Bond Acceptor: 8
Rotatable Bond Count: 11
Exact Mass: 422.194068
MonoIsotopic Mass: 422.194068
Topological Polar Surface Area: 101
Heavy Atom Count: 30 
Complexity: 765
Defined Atom StereoCenter Count: 4
Canonical SMILES: CC(C)CC(=O)OCC1=COC(C2C1=CC(C23CO3)OC(=O)C)OC(=O)CC(C)C
Isomeric SMILES: CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C
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
InChIKey: XLACUABANMZLCJ-KVJIRVJXSA-N
EINECS: 250-454-0
Product Categories of Isovaltrate (CAS NO.31078-10-1) : Miscellaneous Natural Products

Isovaltrate Toxicity Data With Reference

1.    

ivn-gpg TDLo:20 mg/kg

     TCPHP*    Toxicology and Clinical Pharmacology of Herbal Products Melanie Johns, Cupp ed.,Humana press,2000,57.

Isovaltrate Safety Profile

A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.

Isovaltrate Specification

 Isovaltrate (CAS NO.31078-10-1) is also called (1S-(1alpha,6alpha,7beta,7aalpha))-6-Acetoxy-6,7a-dihydro-4-
((isovaleryloxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl isovalerate .

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