Pentanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester

Base Information

• Chemical Name: Pentanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester
• CAS No.: 18361-41-6
• Molecular Formula: C23H34O8
• Molecular Weight: 438.5113
• DSSTox Substance ID: DTXSID70939737
• Mol file: 18361-41-6.mol

Synonyms:Homodidrovaltratum;Homodihydroisovalratum;Homodihydroisovaltrate;18361-41-6;[(1S,6S)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate;Pentanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester;3-Methylvaleric acid 6-acetyloxy-4a,5,6,7a-tetrahydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopen;C23-H34-O8;DTXSID70939737;6-(Acetyloxy)-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylpentanoate

Chemical Property of Pentanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester

Chemical Property:

• Boiling Point: 519.1°Cat760mmHg
• Flash Point: 221.8°C
• PSA: 100.66000
• Density: 1.19g/cm³
• LogP: 3.13210
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 438.22536804
• Heavy Atom Count: 31
• Complexity: 729

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CC(=O)OC1C2C(CC(C23CO3)OC(=O)C)C(=CO1)COC(=O)CC(C)C
• Isomeric SMILES: CCC(C)CC(=O)O[C@H]1C2C(C[C@@H](C23CO3)OC(=O)C)C(=CO1)COC(=O)CC(C)C