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| Name |
Isovaltrate |
EINECS | N/A |
| CAS No. | 31078-10-1 | Density | 1.22g/cm3 |
| PSA | 100.66000 | LogP | 2.66210 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C22H30 O8 | Boiling Point | 525.9°Cat760mmHg |
| Molecular Weight | 422.48 | Flash Point | 226.5°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors. | Risk Codes | N/A |
| Molecular Structure |
|
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 |
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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